(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

C59H83N13O14 — CID 88581810

IUPAC(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
SMILESCOc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C59H83N13O14/c1-34(59(81)82)65-51(73)39-31-36(19-23-47(39)83-2)67-56(78)44(15-7-11-27-61)71-53(75)41-33-38(21-25-49(41)85-4)69-58(80)46(17-9-13-29-63)72-54(76)42-32-37(20-24-50(42)86-5)68-57(79)45(16-8-12-28-62)70-52(74)40-30-35(18-22-48(40)84-3)66-55(77)43(64)14-6-10-26-60/h18-25,30-34,43-46H,6-17,26-29,60-64H2,1-5H3,(H,65,73)(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,74)(H,71,75)(H,72,76)(H,81,82)/t34-,43-,44-,45-,46-/m0/s1
InChIKeyHHHQFWWVKIODHU-SCNRHDROSA-N
MW1198.39 g/mol
LogP2.92
Rot. Bonds37

About (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

(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 (PubChem CID 88581810) has the molecular formula C59H83N13O14 and a molecular weight of 1198.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88581810
Molecular FormulaC59H83N13O14
Molecular Weight1198.39 g/mol
Exact Mass1197.62
IUPAC Name(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
SMILESCOc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C59H83N13O14/c1-34(59(81)82)65-51(73)39-31-36(19-23-47(39)83-2)67-56(78)44(15-7-11-27-61)71-53(75)41-33-38(21-25-49(41)85-4)69-58(80)46(17-9-13-29-63)72-54(76)42-32-37(20-24-50(42)86-5)68-57(79)45(16-8-12-28-62)70-52(74)40-30-35(18-22-48(40)84-3)66-55(77)43(64)14-6-10-26-60/h18-25,30-34,43-46H,6-17,26-29,60-64H2,1-5H3,(H,65,73)(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,74)(H,71,75)(H,72,76)(H,81,82)/t34-,43-,44-,45-,46-/m0/s1
InChIKeyHHHQFWWVKIODHU-SCNRHDROSA-N
XLogP2.92
TPSA437.12 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds37
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.39
LogP ≤ 52.92
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
(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
(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]-3-(4-hydroxyphenyl)propanoic acid
CID 88581937
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
N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methylsulfanylanilino)-1-oxohexan-2-yl]carbamoyl]-4-methylsulfanylanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 58359541
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)[C@H](CCCCN)NC(=O)c2cc(NC(=O)[C@H](CCCCN)NC(=O)c3cc(NC(=O)[C@H](CCCCN)NC(=O)c4cc(NC(=O)[C@@H](N)CCCCN)ccc4OC)ccc3OC)ccc2OC)cc1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is HHHQFWWVKIODHU-SCNRHDROSA-N. The full InChI is InChI=1S/C59H83N13O14/c1-34(59(81)82)65-51(73)39-31-36(19-23-47(39)83-2)67-56(78)44(15-7-11-27-61)71-53(75)41-33-38(21-25-49(41)85-4)69-58(80)46(17-9-13-29-63)72-54(76)42-32-37(20-24-50(42)86-5)68-57(79)45(16-8-12-28-62)70-52(74)40-30-35(18-22-48(40)84-3)66-55(77)43(64)14-6-10-26-60/h18-25,30-34,43-46H,6-17,26-29,60-64H2,1-5H3,(H,65,73)(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,74)(H,71,75)(H,72,76)(H,81,82)/t34-,43-,44-,45-,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1198.39 g/mol, XLogP of 2.92, 37 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88581810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).