2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid

C69H87N23O15 — CID 131994710

IUPAC2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)NCCC[C@@H](N)C(=O)Nc1ccc(OC)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc2ccc(OCC(=O)O)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc3ccc(OC)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc4ccc(OC)c(C(=O)NC(C#Cc5c[nH]c6ccccc56)C(N)=O)c4)c3)c2)c1
InChIInChI=1S/C69H87N23O15/c1-104-52-23-18-38(31-42(52)58(96)89-48(57(71)95)21-16-36-34-84-47-12-5-4-10-41(36)47)86-63(101)49(13-7-27-81-67(74)75)91-60(98)44-32-39(19-24-54(44)106-3)87-65(103)51(15-9-29-83-69(78)79)92-61(99)45-33-40(20-25-55(45)107-35-56(93)94)88-64(102)50(14-8-28-82-68(76)77)90-59(97)43-30-37(17-22-53(43)105-2)85-62(100)46(70)11-6-26-80-66(72)73/h4-5,10,12,17-20,22-25,30-34,46,48-51,84H,6-9,11,13-15,26-29,35,70H2,1-3H3,(H2,71,95)(H,85,100)(H,86,101)(H,87,103)(H,88,102)(H,89,96)(H,90,97)(H,91,98)(H,92,99)(H,93,94)(H4,72,73,80)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t46-,48?,49-,50-,51-/m1/s1
InChIKeyFXVDQFQYPNESTH-NXDIQYQDSA-N
MW1478.60 g/mol
LogP-0.18
Rot. Bonds39

About 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid

2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid (PubChem CID 131994710) has the molecular formula C69H87N23O15 and a molecular weight of 1478.60 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid
PubChem CID131994710
Molecular FormulaC69H87N23O15
Molecular Weight1478.60 g/mol
Exact Mass1477.68
IUPAC Name2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid
SMILES[H]/N=C(\N)NCCC[C@@H](N)C(=O)Nc1ccc(OC)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc2ccc(OCC(=O)O)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc3ccc(OC)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc4ccc(OC)c(C(=O)NC(C#Cc5c[nH]c6ccccc56)C(N)=O)c4)c3)c2)c1
InChIInChI=1S/C69H87N23O15/c1-104-52-23-18-38(31-42(52)58(96)89-48(57(71)95)21-16-36-34-84-47-12-5-4-10-41(36)47)86-63(101)49(13-7-27-81-67(74)75)91-60(98)44-32-39(19-24-54(44)106-3)87-65(103)51(15-9-29-83-69(78)79)92-61(99)45-33-40(20-25-55(45)107-35-56(93)94)88-64(102)50(14-8-28-82-68(76)77)90-59(97)43-30-37(17-22-53(43)105-2)85-62(100)46(70)11-6-26-80-66(72)73/h4-5,10,12,17-20,22-25,30-34,46,48-51,84H,6-9,11,13-15,26-29,35,70H2,1-3H3,(H2,71,95)(H,85,100)(H,86,101)(H,87,103)(H,88,102)(H,89,96)(H,90,97)(H,91,98)(H,92,99)(H,93,94)(H4,72,73,80)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t46-,48?,49-,50-,51-/m1/s1
InChIKeyFXVDQFQYPNESTH-NXDIQYQDSA-N
XLogP-0.18
TPSA639.52 Ų
H-Bond Donors24
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,7-diaminoheptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
CID 139502133
2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-[3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
CID 88928857
2-[2-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-7-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-[[(2S)-2,6-diaminohexanoyl]amino]phenoxy]acetic acid
CID 130309980
2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
CID 76733399
2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
CID 139502454
benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
CID 52912181
N-[(2S)-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 58359574
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoic acid
CID 175959925
6-acetamidohexanoic acid;N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(4-methoxy-3-methylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 159169037
5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
CID 123291343
(4S)-4-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]-5-oxohexanoic acid
CID 88576496
N-[(2S)-1-[3-[[(2S)-7-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 134323172

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid (CID 131994710) is 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid is [H]/N=C(\N)NCCC[C@@H](N)C(=O)Nc1ccc(OC)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc2ccc(OCC(=O)O)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc3ccc(OC)c(C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)Nc4ccc(OC)c(C(=O)NC(C#Cc5c[nH]c6ccccc56)C(N)=O)c4)c3)c2)c1.
What is the InChIKey of 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid?
The InChIKey is FXVDQFQYPNESTH-NXDIQYQDSA-N. The full InChI is InChI=1S/C69H87N23O15/c1-104-52-23-18-38(31-42(52)58(96)89-48(57(71)95)21-16-36-34-84-47-12-5-4-10-41(36)47)86-63(101)49(13-7-27-81-67(74)75)91-60(98)44-32-39(19-24-54(44)106-3)87-65(103)51(15-9-29-83-69(78)79)92-61(99)45-33-40(20-25-55(45)107-35-56(93)94)88-64(102)50(14-8-28-82-68(76)77)90-59(97)43-30-37(17-22-53(43)105-2)85-62(100)46(70)11-6-26-80-66(72)73/h4-5,10,12,17-20,22-25,30-34,46,48-51,84H,6-9,11,13-15,26-29,35,70H2,1-3H3,(H2,71,95)(H,85,100)(H,86,101)(H,87,103)(H,88,102)(H,89,96)(H,90,97)(H,91,98)(H,92,99)(H,93,94)(H4,72,73,80)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t46-,48?,49-,50-,51-/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid?
2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid has a molecular weight of 1478.60 g/mol, XLogP of -0.18, 39 rotatable bonds, 24 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-[[5-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-2-methoxybenzoyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2R)-1-[3-[[(2R)-1-[3-[[1-amino-4-(1H-indol-3-yl)-1-oxobut-3-yn-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 131994710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).