N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide

C58H90ClN11O17S — CID 144647932

About N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide

N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide (PubChem CID 144647932) has the molecular formula C58H90ClN11O17S and a molecular weight of 1280.94 g/mol. Its IUPAC name is N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide.

Molecular Properties

• Compound Name: N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide
• PubChem CID: 144647932
• Molecular Formula: C58H90ClN11O17S
• Molecular Weight: 1280.94 g/mol
• Exact Mass: 1279.59
• IUPAC Name: N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide
• SMILES: CNC(=O)CC(OC(=O)C(C)N(C)C)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1.CSCCCC(=O)NC(CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.NC=O
• InChI: InChI=1S/C33H48ClN3O9.C24H39N7O7S.CH3NO/c1-19(15-22-13-14-23(34)24(16-22)42-8)11-10-12-26(43-9)33(41)18-25(44-31(40)36-33)20(2)29-32(4,46-29)27(17-28(38)35-5)45-30(39)21(3)37(6)7;1-39-14-4-6-20(34)29-17(15-18(26)32)24(38)30-16(5-2-3-10-25)23(37)28-12-11-27-19(33)9-13-31-21(35)7-8-22(31)36;2-1-3/h10-14,16,20-21,25-27,29,41H,15,17-18H2,1-9H3,(H,35,38)(H,36,40);7-8,16-17H,2-6,9-15,25H2,1H3,(H2,26,32)(H,27,33)(H,28,37)(H,29,34)(H,30,38);1H,(H2,2,3)/b12-10+,19-11+;;/t;16-,17?;/m.1./s1
• InChIKey: PTZDNJSYEJKEGQ-QXNCKDIUSA-N
• XLogP: 0.14
• TPSA: 414.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.94
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide?

The IUPAC name of N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide (CID 144647932) is N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide.

What is the SMILES notation for N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide?

The canonical SMILES for N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide is CNC(=O)CC(OC(=O)C(C)N(C)C)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1.CSCCCC(=O)NC(CC(N)=O)C(=O)N[C@H](CCCCN)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.NC=O.

What is the InChIKey of N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide?

The InChIKey is PTZDNJSYEJKEGQ-QXNCKDIUSA-N. The full InChI is InChI=1S/C33H48ClN3O9.C24H39N7O7S.CH3NO/c1-19(15-22-13-14-23(34)24(16-22)42-8)11-10-12-26(43-9)33(41)18-25(44-31(40)36-33)20(2)29-32(4,46-29)27(17-28(38)35-5)45-30(39)21(3)37(6)7;1-39-14-4-6-20(34)29-17(15-18(26)32)24(38)30-16(5-2-3-10-25)23(37)28-12-11-27-19(33)9-13-31-21(35)7-8-22(31)36;2-1-3/h10-14,16,20-21,25-27,29,41H,15,17-18H2,1-9H3,(H,35,38)(H,36,40);7-8,16-17H,2-6,9-15,25H2,1H3,(H2,26,32)(H,27,33)(H,28,37)(H,29,34)(H,30,38);1H,(H2,2,3)/b12-10+,19-11+;;/t;16-,17?;/m.1./s1.

What are the key properties of N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide?

N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide has a molecular weight of 1280.94 g/mol, XLogP of 0.14, 35 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide is sourced from PubChem (CID 144647932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).