2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid

C57H76N10O17 — CID 139502147

IUPAC2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
SMILESCOc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(OC(=O)[C@H](CCCCN)NC(=O)c3cc(OC(=O)[C@@H](N)CCCCO)ccc3OC)ccc2OC)cc1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(OCC(=O)O)c(C(N)=O)c1
InChIInChI=1S/C57H76N10O17/c1-79-45-20-16-34(29-38(45)51(72)65-42(13-4-8-24-58)54(75)63-33-17-21-48(82-32-49(69)70)37(28-33)50(62)71)64-55(76)43(14-5-9-25-59)66-52(73)39-31-36(19-23-46(39)80-2)84-57(78)44(15-6-10-26-60)67-53(74)40-30-35(18-22-47(40)81-3)83-56(77)41(61)12-7-11-27-68/h16-23,28-31,41-44,68H,4-15,24-27,32,58-61H2,1-3H3,(H2,62,71)(H,63,75)(H,64,76)(H,65,72)(H,66,73)(H,67,74)(H,69,70)/t41-,42-,43-,44-/m0/s1
InChIKeyWZVCLMTUJDHKOP-ITMZJIMRSA-N
MW1173.29 g/mol
LogP2.24
Rot. Bonds37

About 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid

2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid (PubChem CID 139502147) has the molecular formula C57H76N10O17 and a molecular weight of 1173.29 g/mol. Its IUPAC name is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
PubChem CID139502147
Molecular FormulaC57H76N10O17
Molecular Weight1173.29 g/mol
Exact Mass1172.54
IUPAC Name2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
SMILESCOc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(OC(=O)[C@H](CCCCN)NC(=O)c3cc(OC(=O)[C@@H](N)CCCCO)ccc3OC)ccc2OC)cc1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(OCC(=O)O)c(C(N)=O)c1
InChIInChI=1S/C57H76N10O17/c1-79-45-20-16-34(29-38(45)51(72)65-42(13-4-8-24-58)54(75)63-33-17-21-48(82-32-49(69)70)37(28-33)50(62)71)64-55(76)43(14-5-9-25-59)66-52(73)39-31-36(19-23-46(39)80-2)84-57(78)44(15-6-10-26-60)67-53(74)40-30-35(18-22-47(40)81-3)83-56(77)41(61)12-7-11-27-68/h16-23,28-31,41-44,68H,4-15,24-27,32,58-61H2,1-3H3,(H2,62,71)(H,63,75)(H,64,76)(H,65,72)(H,66,73)(H,67,74)(H,69,70)/t41-,42-,43-,44-/m0/s1
InChIKeyWZVCLMTUJDHKOP-ITMZJIMRSA-N
XLogP2.24
TPSA439.72 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.29
LogP ≤ 52.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid with MolForge

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Related Compounds

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-[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-[[(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
N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
CID 134323178
4-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-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]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 88928924
N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[(2R)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 122591473
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
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-methoxybenzoic acid
CID 88581863
5-[[(2S)-6-amino-2-[[5-[[6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methylsulfanylbenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzamide
CID 134323028
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-[[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]propanoic acid
CID 88581810
N-[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-(2-hydroxyacetyl)-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-(2,6-diaminohexanoylamino)-2-methoxybenzamide
CID 123174702

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid (CID 139502147) is 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid is COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(OC(=O)[C@H](CCCCN)NC(=O)c3cc(OC(=O)[C@@H](N)CCCCO)ccc3OC)ccc2OC)cc1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(OCC(=O)O)c(C(N)=O)c1.
What is the InChIKey of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?
The InChIKey is WZVCLMTUJDHKOP-ITMZJIMRSA-N. The full InChI is InChI=1S/C57H76N10O17/c1-79-45-20-16-34(29-38(45)51(72)65-42(13-4-8-24-58)54(75)63-33-17-21-48(82-32-49(69)70)37(28-33)50(62)71)64-55(76)43(14-5-9-25-59)66-52(73)39-31-36(19-23-46(39)80-2)84-57(78)44(15-6-10-26-60)67-53(74)40-30-35(18-22-47(40)81-3)83-56(77)41(61)12-7-11-27-68/h16-23,28-31,41-44,68H,4-15,24-27,32,58-61H2,1-3H3,(H2,62,71)(H,63,75)(H,64,76)(H,65,72)(H,66,73)(H,67,74)(H,69,70)/t41-,42-,43-,44-/m0/s1.
What are the key properties of 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid?
2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid has a molecular weight of 1173.29 g/mol, XLogP of 2.24, 37 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[(2S)-6-amino-2-[[5-[(2S)-2-amino-6-hydroxyhexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]oxy-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid is sourced from PubChem (CID 139502147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).