2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

C91H124N18O25 — CID 158601201

About 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 158601201) has the molecular formula C91H124N18O25 and a molecular weight of 1870.09 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• PubChem CID: 158601201
• Molecular Formula: C91H124N18O25
• Molecular Weight: 1870.09 g/mol
• Exact Mass: 1868.90
• IUPAC Name: 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• SMILES: Cc1cc(-c2ccc(NC(=O)[C@H](CCCCCC(=O)CCN3C(=O)C=CC3=O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1N.Cc1cc(-c2ccc(NC(=O)[C@H](CCCCN)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1N.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C44H60N8O11.C36H54N8O8.C11H10N2O6/c1-30-24-32(8-10-35(30)45)33-9-11-36(31(2)25-33)47-44(63)37(7-5-3-4-6-34(53)14-15-52-39(55)12-13-40(52)56)46-38(54)26-48-16-18-49(27-41(57)58)20-22-51(29-43(61)62)23-21-50(19-17-48)28-42(59)60;1-25-19-27(6-8-29(25)38)28-7-9-30(26(2)20-28)40-36(52)31(5-3-4-10-37)39-32(45)21-41-11-13-42(22-33(46)47)15-17-44(24-35(50)51)18-16-43(14-12-41)23-34(48)49;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h8-13,24-25,37H,3-7,14-23,26-29,45H2,1-2H3,(H,46,54)(H,47,63)(H,57,58)(H,59,60)(H,61,62);6-9,19-20,31H,3-5,10-18,21-24,37-38H2,1-2H3,(H,39,45)(H,40,52)(H,46,47)(H,48,49)(H,50,51);1-2H,3-6H2/t37-;31-;/m00./s1
• InChIKey: HVQUUIVUFPDQIA-UVMXUYMGSA-N
• XLogP: 0.78
• TPSA: 599.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.09
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The IUPAC name of 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 158601201) is 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

What is the SMILES notation for 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The canonical SMILES for 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is Cc1cc(-c2ccc(NC(=O)[C@H](CCCCCC(=O)CCN3C(=O)C=CC3=O)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1N.Cc1cc(-c2ccc(NC(=O)[C@H](CCCCN)NC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c(C)c2)ccc1N.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The InChIKey is HVQUUIVUFPDQIA-UVMXUYMGSA-N. The full InChI is InChI=1S/C44H60N8O11.C36H54N8O8.C11H10N2O6/c1-30-24-32(8-10-35(30)45)33-9-11-36(31(2)25-33)47-44(63)37(7-5-3-4-6-34(53)14-15-52-39(55)12-13-40(52)56)46-38(54)26-48-16-18-49(27-41(57)58)20-22-51(29-43(61)62)23-21-50(19-17-48)28-42(59)60;1-25-19-27(6-8-29(25)38)28-7-9-30(26(2)20-28)40-36(52)31(5-3-4-10-37)39-32(45)21-41-11-13-42(22-33(46)47)15-17-44(24-35(50)51)18-16-43(14-12-41)23-34(48)49;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h8-13,24-25,37H,3-7,14-23,26-29,45H2,1-2H3,(H,46,54)(H,47,63)(H,57,58)(H,59,60)(H,61,62);6-9,19-20,31H,3-5,10-18,21-24,37-38H2,1-2H3,(H,39,45)(H,40,52)(H,46,47)(H,48,49)(H,50,51);1-2H,3-6H2/t37-;31-;/m00./s1.

What are the key properties of 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 1870.09 g/mol, XLogP of 0.78, 41 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-6-amino-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-[2-[[(2S)-1-[4-(4-amino-3-methylphenyl)-2-methylanilino]-10-(2,5-dioxopyrrol-1-yl)-1,8-dioxodecan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 158601201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).