(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid

C38H59N11O13 — CID 142001014

IUPAC(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid
SMILES[H]/N=C/c1cc(C(=O)NC[C@H](NC(=O)CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)ccc1NCCCNC1(C)NC=CN1
InChIInChI=1S/C38H59N11O13/c1-38(44-12-13-45-38)43-11-5-10-40-28-8-7-26(18-27(28)19-39)36(60)42-20-29(37(61)62)46-30(50)6-3-2-4-9-41-31(51)21-48(23-33(54)55)16-14-47(22-32(52)53)15-17-49(24-34(56)57)25-35(58)59/h7-8,12-13,18-19,29,39-40,43-45H,2-6,9-11,14-17,20-25H2,1H3,(H,41,51)(H,42,60)(H,46,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,61,62)/b39-19+/t29-/m0/s1
InChIKeySJPCUJVZZYKBED-CVCNMUPZSA-N
MW877.95 g/mol
LogP-2.37
Rot. Bonds34

About (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid

(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid (PubChem CID 142001014) has the molecular formula C38H59N11O13 and a molecular weight of 877.95 g/mol. Its IUPAC name is (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid
PubChem CID142001014
Molecular FormulaC38H59N11O13
Molecular Weight877.95 g/mol
Exact Mass877.43
IUPAC Name(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid
SMILES[H]/N=C/c1cc(C(=O)NC[C@H](NC(=O)CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)ccc1NCCCNC1(C)NC=CN1
InChIInChI=1S/C38H59N11O13/c1-38(44-12-13-45-38)43-11-5-10-40-28-8-7-26(18-27(28)19-39)36(60)42-20-29(37(61)62)46-30(50)6-3-2-4-9-41-31(51)21-48(23-33(54)55)16-14-47(22-32(52)53)15-17-49(24-34(56)57)25-35(58)59/h7-8,12-13,18-19,29,39-40,43-45H,2-6,9-11,14-17,20-25H2,1H3,(H,41,51)(H,42,60)(H,46,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,61,62)/b39-19+/t29-/m0/s1
InChIKeySJPCUJVZZYKBED-CVCNMUPZSA-N
XLogP-2.37
TPSA355.49 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.95
LogP ≤ 5-2.37
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[4-(3-aminopropylamino)-3-methanimidoylbenzoyl]amino]propanoic acid
CID 142000963
(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 136649380
2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
CID 59068303
2-[[4-[4-[3-[2-[2-[3-[[6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoic acid
CID 10171168
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101226708
2-(6-benzamidohexanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731627
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
CID 177468139
2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 71308393
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
2-[2-[carboxymethyl-[2-(2-methoxyethylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl-(5-methoxy-2-oxopentyl)amino]ethyl]amino]acetic acid
CID 162305433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid (CID 142001014) is (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid is [H]/N=C/c1cc(C(=O)NC[C@H](NC(=O)CCCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)O)ccc1NCCCNC1(C)NC=CN1.
What is the InChIKey of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid?
The InChIKey is SJPCUJVZZYKBED-CVCNMUPZSA-N. The full InChI is InChI=1S/C38H59N11O13/c1-38(44-12-13-45-38)43-11-5-10-40-28-8-7-26(18-27(28)19-39)36(60)42-20-29(37(61)62)46-30(50)6-3-2-4-9-41-31(51)21-48(23-33(54)55)16-14-47(22-32(52)53)15-17-49(24-34(56)57)25-35(58)59/h7-8,12-13,18-19,29,39-40,43-45H,2-6,9-11,14-17,20-25H2,1H3,(H,41,51)(H,42,60)(H,46,50)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,61,62)/b39-19+/t29-/m0/s1.
What are the key properties of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid?
(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid has a molecular weight of 877.95 g/mol, XLogP of -2.37, 34 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[3-methanimidoyl-4-[3-[(2-methyl-1,3-dihydroimidazol-2-yl)amino]propylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 142001014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).