(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

C66H101N23O17 — CID 166630705

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
SMILESC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C66H101N23O17/c1-37(80-53(93)35-79-59(99)49(32-41-18-22-42(23-19-41)89(105)106)87-63(103)50(31-39-12-4-3-5-13-39)82-54(94)34-77-52(92)33-78-58(98)44(69)30-40-20-24-43(91)25-21-40)56(96)84-48(17-11-29-76-66(73)74)61(101)86-46(15-7-9-27-68)62(102)88-51(36-90)64(104)81-38(2)57(97)85-47(16-10-28-75-65(71)72)60(100)83-45(55(70)95)14-6-8-26-67/h3-5,12-13,18-25,37-38,44-51,90-91H,6-11,14-17,26-36,67-69H2,1-2H3,(H2,70,95)(H,77,92)(H,78,98)(H,79,99)(H,80,93)(H,81,104)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,86,101)(H,87,103)(H,88,102)(H4,71,72,75)(H4,73,74,76)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyDAFZOPBKPYLEKJ-BNMXETRVSA-N
MW1488.68 g/mol
LogP-7.75
Rot. Bonds49

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (PubChem CID 166630705) has the molecular formula C66H101N23O17 and a molecular weight of 1488.68 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
PubChem CID166630705
Molecular FormulaC66H101N23O17
Molecular Weight1488.68 g/mol
Exact Mass1487.77
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
SMILESC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C66H101N23O17/c1-37(80-53(93)35-79-59(99)49(32-41-18-22-42(23-19-41)89(105)106)87-63(103)50(31-39-12-4-3-5-13-39)82-54(94)34-77-52(92)33-78-58(98)44(69)30-40-20-24-43(91)25-21-40)56(96)84-48(17-11-29-76-66(73)74)61(101)86-46(15-7-9-27-68)62(102)88-51(36-90)64(104)81-38(2)57(97)85-47(16-10-28-75-65(71)72)60(100)83-45(55(70)95)14-6-8-26-67/h3-5,12-13,18-25,37-38,44-51,90-91H,6-11,14-17,26-36,67-69H2,1-2H3,(H2,70,95)(H,77,92)(H,78,98)(H,79,99)(H,80,93)(H,81,104)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,86,101)(H,87,103)(H,88,102)(H4,71,72,75)(H4,73,74,76)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyDAFZOPBKPYLEKJ-BNMXETRVSA-N
XLogP-7.75
TPSA682.75 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001488.68
LogP ≤ 5-7.75
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide 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

H-Phe-Gly-Gly-Phe(4-NO2)-Thr-Gly-Ala-Arg-Lys-Ser-Ala-Arg-Lys-NH2
CID 25089553
Me-Tyr-Gly-Gly-D-Phe(4-NO2)-Leu-Arg-N(Me)Arg-Leu-NHEt
CID 44306951
Me-Tyr-Gly-Gly-Phe(4-NO2)-Leu-Arg-Arg-Leu-NH2
CID 44307183
H-Asp-Arg-Val-Tyr-aIle-Phe(4-NH2)-Pro-Phe-OH
CID 44417234
2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 44560860
H-Tyr-Arg-Gly-Phe(4-NO2)-Pro-NH2
CID 44385057
3-[2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-(4-nitro-phenyl)-propionylamino]-N-{1-[1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid
CID 10010632
Ac-Cys-Ile-Tyr-Lys-Phe(4-NO2)-Tyr-Phe-OH
CID 11715040
Ac-Cys-Ile-Tyr-Lys-Phe(4-NO2)-Tyr-OH
CID 11722102
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide
CID 14485146
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]-2-oxoethyl]pentanamide
CID 14485149
acetic acid;(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)-N-[2-[ethyl-[(4-nitrophenyl)methyl]amino]-2-oxoethyl]pentanamide
CID 14485173

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide (CID 166630705) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?
The InChIKey is DAFZOPBKPYLEKJ-BNMXETRVSA-N. The full InChI is InChI=1S/C66H101N23O17/c1-37(80-53(93)35-79-59(99)49(32-41-18-22-42(23-19-41)89(105)106)87-63(103)50(31-39-12-4-3-5-13-39)82-54(94)34-77-52(92)33-78-58(98)44(69)30-40-20-24-43(91)25-21-40)56(96)84-48(17-11-29-76-66(73)74)61(101)86-46(15-7-9-27-68)62(102)88-51(36-90)64(104)81-38(2)57(97)85-47(16-10-28-75-65(71)72)60(100)83-45(55(70)95)14-6-8-26-67/h3-5,12-13,18-25,37-38,44-51,90-91H,6-11,14-17,26-36,67-69H2,1-2H3,(H2,70,95)(H,77,92)(H,78,98)(H,79,99)(H,80,93)(H,81,104)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,86,101)(H,87,103)(H,88,102)(H4,71,72,75)(H4,73,74,76)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide has a molecular weight of 1488.68 g/mol, XLogP of -7.75, 49 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide is sourced from PubChem (CID 166630705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).