2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C60H91N15O16 — CID 166829465

About 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 166829465) has the molecular formula C60H91N15O16 and a molecular weight of 1278.48 g/mol. Its IUPAC name is 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 166829465
• Molecular Formula: C60H91N15O16
• Molecular Weight: 1278.48 g/mol
• Exact Mass: 1277.68
• IUPAC Name: 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: Cc1ccc(CCCC(=O)NCCCC[C@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1
• InChI: InChI=1S/C60H91N15O16/c1-40-18-20-41(21-19-40)13-9-17-48(76)63-22-7-5-14-43(67-50(78)36-72-25-27-73(37-52(81)82)29-31-75(39-54(85)86)32-30-74(28-26-72)38-53(83)84)55(87)64-23-8-6-15-45-57(89)69-44(16-10-24-65-60(61)62)56(88)66-35-49(77)68-47(34-51(79)80)59(91)71-46(58(90)70-45)33-42-11-3-2-4-12-42/h2-4,11-12,18-21,43-47H,5-10,13-17,22-39H2,1H3,(H,63,76)(H,64,87)(H,66,88)(H,67,78)(H,68,77)(H,69,89)(H,70,90)(H,71,91)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H4,61,62,65)/t43-,44-,45-,46+,47?/m0/s1
• InChIKey: ZMFNMLGILJGOEM-NLLLDXKZSA-N
• XLogP: -3.31
• TPSA: 459.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.48
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 166829465) is 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is Cc1ccc(CCCC(=O)NCCCC[C@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)cc1.

What is the InChIKey of 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is ZMFNMLGILJGOEM-NLLLDXKZSA-N. The full InChI is InChI=1S/C60H91N15O16/c1-40-18-20-41(21-19-40)13-9-17-48(76)63-22-7-5-14-43(67-50(78)36-72-25-27-73(37-52(81)82)29-31-75(39-54(85)86)32-30-74(28-26-72)38-53(83)84)55(87)64-23-8-6-15-45-57(89)69-44(16-10-24-65-60(61)62)56(88)66-35-49(77)68-47(34-51(79)80)59(91)71-46(58(90)70-45)33-42-11-3-2-4-12-42/h2-4,11-12,18-21,43-47H,5-10,13-17,22-39H2,1H3,(H,63,76)(H,64,87)(H,66,88)(H,67,78)(H,68,77)(H,69,89)(H,70,90)(H,71,91)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H4,61,62,65)/t43-,44-,45-,46+,47?/m0/s1.

What are the key properties of 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1278.48 g/mol, XLogP of -3.31, 32 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[(2S)-6-[4-(4-methylphenyl)butanoylamino]-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 166829465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).