(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen

C64H95N7O32 — CID 159044178

About (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen

(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen (PubChem CID 159044178) has the molecular formula C64H95N7O32 and a molecular weight of 1474.48 g/mol. Its IUPAC name is (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen.

Molecular Properties

• Compound Name: (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
• PubChem CID: 159044178
• Molecular Formula: C64H95N7O32
• Molecular Weight: 1474.48 g/mol
• Exact Mass: 1473.60
• IUPAC Name: (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
• SMILES: CC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](C)C(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.[H][H]
• InChI: InChI=1S/C64H93N7O32.H2/c1-32(34(3)73)6-4-5-27-65-48(77)24-17-45(62(98)99)69-51(80)22-9-37(57(88)89)30-40(75)12-15-43(60(94)95)67-50(79)21-8-36(56(86)87)29-41(76)13-16-44(61(96)97)68-53(82)25-19-47(64(102)103)71-54(83)26-18-46(63(100)101)70-52(81)23-10-38(58(90)91)31-39(74)11-14-42(59(92)93)66-49(78)20-7-35(55(84)85)28-33(2)72;/h32,35-38,42-47H,4-31H2,1-3H3,(H,65,77)(H,66,78)(H,67,79)(H,68,82)(H,69,80)(H,70,81)(H,71,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103);1H/t32-,35+,36+,37+,38+,42-,43-,44-,45-,46-,47-;/m0./s1
• InChIKey: JWLFWKQRXANKNH-ACRGSGRTSA-N
• XLogP: -0.38
• TPSA: 662.05 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 60
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.48
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

The IUPAC name of (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen (CID 159044178) is (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen.

What is the SMILES notation for (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

The canonical SMILES for (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen is CC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](C)C(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O.[H][H].

What is the InChIKey of (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

The InChIKey is JWLFWKQRXANKNH-ACRGSGRTSA-N. The full InChI is InChI=1S/C64H93N7O32.H2/c1-32(34(3)73)6-4-5-27-65-48(77)24-17-45(62(98)99)69-51(80)22-9-37(57(88)89)30-40(75)12-15-43(60(94)95)67-50(79)21-8-36(56(86)87)29-41(76)13-16-44(61(96)97)68-53(82)25-19-47(64(102)103)71-54(83)26-18-46(63(100)101)70-52(81)23-10-38(58(90)91)31-39(74)11-14-42(59(92)93)66-49(78)20-7-35(55(84)85)28-33(2)72;/h32,35-38,42-47H,4-31H2,1-3H3,(H,65,77)(H,66,78)(H,67,79)(H,68,82)(H,69,80)(H,70,81)(H,71,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103);1H/t32-,35+,36+,37+,38+,42-,43-,44-,45-,46-,47-;/m0./s1.

What are the key properties of (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen?

(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen has a molecular weight of 1474.48 g/mol, XLogP of -0.38, 60 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen is sourced from PubChem (CID 159044178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).