(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

C55H76N8O20 — CID 59625110

About (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid

(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (PubChem CID 59625110) has the molecular formula C55H76N8O20 and a molecular weight of 1169.25 g/mol. Its IUPAC name is (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
• PubChem CID: 59625110
• Molecular Formula: C55H76N8O20
• Molecular Weight: 1169.25 g/mol
• Exact Mass: 1168.52
• IUPAC Name: (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid
• SMILES: O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)NC(CCC(=O)O)OC=O)C(=O)O)OC=O)CC1
• InChI: InChI=1S/C55H76N8O20/c64-36-81-35-63-26-24-60(20-21-61(33-51(73)74)22-23-62(25-27-63)34-52(75)76)32-43(68)30-41(28-39-8-3-1-4-9-39)53(77)57-46(29-40-10-5-2-6-11-40)47(69)31-44(82-37-65)14-16-48(70)56-19-7-12-42(67)13-15-45(54(78)79)58-55(80)59-49(83-38-66)17-18-50(71)72/h1-6,8-11,36-38,41,44-46,49H,7,12-35H2,(H,56,70)(H,57,77)(H,71,72)(H,73,74)(H,75,76)(H,78,79)(H2,58,59,80)/t41?,44-,45-,46?,49?/m0/s1
• InChIKey: NDCBSRXZYKCEIV-WTOIJACKSA-N
• XLogP: -0.30
• TPSA: 391.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.25
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid (CID 59625110) is (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is O=COCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)CC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)C[C@H](CCC(=O)NCCCC(=O)CC[C@H](NC(=O)NC(CCC(=O)O)OC=O)C(=O)O)OC=O)CC1.

What is the InChIKey of (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

The InChIKey is NDCBSRXZYKCEIV-WTOIJACKSA-N. The full InChI is InChI=1S/C55H76N8O20/c64-36-81-35-63-26-24-60(20-21-61(33-51(73)74)22-23-62(25-27-63)34-52(75)76)32-43(68)30-41(28-39-8-3-1-4-9-39)53(77)57-46(29-40-10-5-2-6-11-40)47(69)31-44(82-37-65)14-16-48(70)56-19-7-12-42(67)13-15-45(54(78)79)58-55(80)59-49(83-38-66)17-18-50(71)72/h1-6,8-11,36-38,41,44-46,49H,7,12-35H2,(H,56,70)(H,57,77)(H,71,72)(H,73,74)(H,75,76)(H,78,79)(H2,58,59,80)/t41?,44-,45-,46?,49?/m0/s1.

What are the key properties of (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid?

(2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid has a molecular weight of 1169.25 g/mol, XLogP of -0.30, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[[(4S)-7-[[2-benzyl-5-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-oxopentanoyl]amino]-4-formyloxy-6-oxo-8-phenyloctanoyl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5-oxooctanoic acid is sourced from PubChem (CID 59625110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).