(2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid

C67H94N8O16 — CID 157194716

About (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid

(2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid (PubChem CID 157194716) has the molecular formula C67H94N8O16 and a molecular weight of 1267.53 g/mol. Its IUPAC name is (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid.

Molecular Properties

• Compound Name: (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid
• PubChem CID: 157194716
• Molecular Formula: C67H94N8O16
• Molecular Weight: 1267.53 g/mol
• Exact Mass: 1266.68
• IUPAC Name: (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid
• SMILES: CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCNC(=O)CCCCC(=O)c2ccc(CNC(=O)[C@@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCC(=O)CC[C@@H](NC(=O)CCCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CC1
• InChI: InChI=1S/C67H94N8O16/c1-72-34-36-73(38-39-75(48-65(87)88)41-40-74(37-35-72)47-64(85)86)46-55(77)21-15-33-68-60(80)23-14-12-22-58(78)52-29-27-51(28-30-52)45-69-66(89)53(42-49-16-5-2-6-17-49)44-59(79)57(43-50-18-7-3-8-19-50)71-62(82)25-13-11-20-54(76)31-32-56(67(90)91)70-61(81)24-9-4-10-26-63(83)84/h2-3,5-8,16-19,27-30,53,56-57H,4,9-15,20-26,31-48H2,1H3,(H,68,80)(H,69,89)(H,70,81)(H,71,82)(H,83,84)(H,85,86)(H,87,88)(H,90,91)/t53-,56-,57+/m1/s1
• InChIKey: KFOHWNOIPXURTR-BOSPSVSNSA-N
• XLogP: 4.59
• TPSA: 346.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 43
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1267.53
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid?

The IUPAC name of (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid (CID 157194716) is (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid.

What is the SMILES notation for (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid?

The canonical SMILES for (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid is CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CCCNC(=O)CCCCC(=O)c2ccc(CNC(=O)[C@@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCC(=O)CC[C@@H](NC(=O)CCCCCC(=O)O)C(=O)O)Cc3ccccc3)cc2)CC1.

What is the InChIKey of (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid?

The InChIKey is KFOHWNOIPXURTR-BOSPSVSNSA-N. The full InChI is InChI=1S/C67H94N8O16/c1-72-34-36-73(38-39-75(48-65(87)88)41-40-74(37-35-72)47-64(85)86)46-55(77)21-15-33-68-60(80)23-14-12-22-58(78)52-29-27-51(28-30-52)45-69-66(89)53(42-49-16-5-2-6-17-49)44-59(79)57(43-50-18-7-3-8-19-50)71-62(82)25-13-11-20-54(76)31-32-56(67(90)91)70-61(81)24-9-4-10-26-63(83)84/h2-3,5-8,16-19,27-30,53,56-57H,4,9-15,20-26,31-48H2,1H3,(H,68,80)(H,69,89)(H,70,81)(H,71,82)(H,83,84)(H,85,86)(H,87,88)(H,90,91)/t53-,56-,57+/m1/s1.

What are the key properties of (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid?

(2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid has a molecular weight of 1267.53 g/mol, XLogP of 4.59, 43 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-10-[[(2S,5R)-5-benzyl-6-[[4-[6-[[5-[4,7-bis(carboxymethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentyl]amino]-6-oxohexanoyl]phenyl]methylamino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-(6-carboxyhexanoylamino)-5,10-dioxodecanoic acid is sourced from PubChem (CID 157194716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).