(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

C52H82N14O17 — CID 58918913

About (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 58918913) has the molecular formula C52H82N14O17 and a molecular weight of 1175.31 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 58918913
• Molecular Formula: C52H82N14O17
• Molecular Weight: 1175.31 g/mol
• Exact Mass: 1174.60
• IUPAC Name: (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CCC(C)C)C2OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
• InChI: InChI=1S/C52H82N14O17/c1-27(2)10-16-36-51(3,83-36)42-41(80-5)35(18-19-52(42)26-81-52)82-50(78)61-25-38(68)62-31(8-6-20-58-48(54)55)44(74)60-24-37(67)63-34(23-40(71)72)47(77)66-33(22-28-11-13-29(79-4)14-12-28)46(76)65-32(9-7-21-59-49(56)57)45(75)64-30(43(53)73)15-17-39(69)70/h11-14,27,30-36,41-42H,6-10,15-26H2,1-5H3,(H2,53,73)(H,60,74)(H,61,78)(H,62,68)(H,63,67)(H,64,75)(H,65,76)(H,66,77)(H,69,70)(H,71,72)(H4,54,55,58)(H4,56,57,59)/t30-,31-,32-,33-,34-,35+,36+,41?,42+,51-,52-/m0/s1
• InChIKey: GWFZURMHKQYTLH-GEWKKQIESA-N
• XLogP: -3.41
• TPSA: 502.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.31
LogP ≤ 5	-3.41
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid (CID 58918913) is (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is COc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CCC(C)C)C2OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GWFZURMHKQYTLH-GEWKKQIESA-N. The full InChI is InChI=1S/C52H82N14O17/c1-27(2)10-16-36-51(3,83-36)42-41(80-5)35(18-19-52(42)26-81-52)82-50(78)61-25-38(68)62-31(8-6-20-58-48(54)55)44(74)60-24-37(67)63-34(23-40(71)72)47(77)66-33(22-28-11-13-29(79-4)14-12-28)46(76)65-32(9-7-21-59-49(56)57)45(75)64-30(43(53)73)15-17-39(69)70/h11-14,27,30-36,41-42H,6-10,15-26H2,1-5H3,(H2,53,73)(H,60,74)(H,61,78)(H,62,68)(H,63,67)(H,64,75)(H,65,76)(H,66,77)(H,69,70)(H,71,72)(H4,54,55,58)(H4,56,57,59)/t30-,31-,32-,33-,34-,35+,36+,41?,42+,51-,52-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1175.31 g/mol, XLogP of -3.41, 36 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58918913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).