(3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid

C99H159N13O28 — CID 163698692

About (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid

(3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid (PubChem CID 163698692) has the molecular formula C99H159N13O28 and a molecular weight of 1979.42 g/mol. Its IUPAC name is (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid
• PubChem CID: 163698692
• Molecular Formula: C99H159N13O28
• Molecular Weight: 1979.42 g/mol
• Exact Mass: 1978.14
• IUPAC Name: (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid
• SMILES: CCCCC[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)C(NC(=O)[C@@H](CC(=O)[C@@H](CCCCN)NC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1CC[C@H]2NC(=O)N[C@@H]12)C(C)C)[C@@H](C)O)C(=O)C[C@@H](CO)C(=O)N[C@H](CO)C(=O)CC(C(=O)N[C@@H](C(=O)CC(CO)C(=O)N[C@@H](CN)C(C)C)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C99H159N13O28/c1-10-11-14-28-74(81(119)51-69(57-113)95(131)108-79(59-115)83(121)55-72(63(8)116)97(133)110-90(62(6)7)84(122)52-70(58-114)94(130)107-78(56-101)61(4)5)105-93(129)68(53-89(127)128)50-85(123)91(64(9)117)111-96(132)71(60(2)3)54-82(120)73(29-21-22-36-100)103-87(125)34-33-80(118)76(48-65-23-15-12-16-24-65)106-98(134)77(49-66-25-17-13-18-26-66)104-88(126)35-38-136-40-42-138-44-46-140-47-45-139-43-41-137-39-37-102-86(124)30-20-19-27-67-31-32-75-92(67)112-99(135)109-75/h12-13,15-18,23-26,60-64,67-79,90-92,113-117H,10-11,14,19-22,27-59,100-101H2,1-9H3,(H,102,124)(H,103,125)(H,104,126)(H,105,129)(H,106,134)(H,107,130)(H,108,131)(H,110,133)(H,111,132)(H,127,128)(H2,109,112,135)/t63-,64-,67-,68+,69+,70?,71+,72?,73-,74-,75-,76-,77-,78+,79-,90-,91?,92+/m1/s1
• InChIKey: OVHDNTNQAXTEFN-LTWWTBDYSA-N
• XLogP: 1.04
• TPSA: 642.09 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 79
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.42
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid?

The IUPAC name of (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid (CID 163698692) is (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid.

What is the SMILES notation for (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid?

The canonical SMILES for (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid is CCCCC[C@@H](NC(=O)[C@H](CC(=O)O)CC(=O)C(NC(=O)[C@@H](CC(=O)[C@@H](CCCCN)NC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1CC[C@H]2NC(=O)N[C@@H]12)C(C)C)[C@@H](C)O)C(=O)C[C@@H](CO)C(=O)N[C@H](CO)C(=O)CC(C(=O)N[C@@H](C(=O)CC(CO)C(=O)N[C@@H](CN)C(C)C)C(C)C)[C@@H](C)O.

What is the InChIKey of (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid?

The InChIKey is OVHDNTNQAXTEFN-LTWWTBDYSA-N. The full InChI is InChI=1S/C99H159N13O28/c1-10-11-14-28-74(81(119)51-69(57-113)95(131)108-79(59-115)83(121)55-72(63(8)116)97(133)110-90(62(6)7)84(122)52-70(58-114)94(130)107-78(56-101)61(4)5)105-93(129)68(53-89(127)128)50-85(123)91(64(9)117)111-96(132)71(60(2)3)54-82(120)73(29-21-22-36-100)103-87(125)34-33-80(118)76(48-65-23-15-12-16-24-65)106-98(134)77(49-66-25-17-13-18-26-66)104-88(126)35-38-136-40-42-138-44-46-140-47-45-139-43-41-137-39-37-102-86(124)30-20-19-27-67-31-32-75-92(67)112-99(135)109-75/h12-13,15-18,23-26,60-64,67-79,90-92,113-117H,10-11,14,19-22,27-59,100-101H2,1-9H3,(H,102,124)(H,103,125)(H,104,126)(H,105,129)(H,106,134)(H,107,130)(H,108,131)(H,110,133)(H,111,132)(H,127,128)(H2,109,112,135)/t63-,64-,67-,68+,69+,70?,71+,72?,73-,74-,75-,76-,77-,78+,79-,90-,91?,92+/m1/s1.

What are the key properties of (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid?

(3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid has a molecular weight of 1979.42 g/mol, XLogP of 1.04, 79 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R)-6-[[(2S,5R)-5-[[(5R)-5-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-3-[[(2S,5R)-1-[[(2R,6R)-5-[[(3R,6S)-7-[[(2R)-1-amino-3-methylbutan-2-yl]amino]-6-(hydroxymethyl)-2-methyl-4,7-dioxoheptan-3-yl]carbamoyl]-1,6-dihydroxy-3-oxoheptan-2-yl]amino]-2-(hydroxymethyl)-1,4-dioxodecan-5-yl]carbamoyl]-7-hydroxy-5-oxooctanoic acid is sourced from PubChem (CID 163698692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).