(2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide

C124H188N20O29S — CID 161007996

About (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide

(2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide (PubChem CID 161007996) has the molecular formula C124H188N20O29S and a molecular weight of 2455.05 g/mol. Its IUPAC name is (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide
• PubChem CID: 161007996
• Molecular Formula: C124H188N20O29S
• Molecular Weight: 2455.05 g/mol
• Exact Mass: 2453.36
• IUPAC Name: (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(O)C(=O)N2CCN(C)CC2)cc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)=O)C(C)C.COC(C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C45H70N4O7S.C40H60N8O11.C39H58N8O11/c1-12-30(6)43(48(10)45(55)35(28(2)3)25-39(53)42(29(4)5)47(9)32(8)51)40(56-11)26-41(54)49-21-16-19-37(49)36(27-50)31(7)38(52)24-34(44-46-20-22-57-44)23-33-17-14-13-15-18-33;1-27(2)36(45-33(51)14-22-58-24-25-59-23-16-42-32(50)13-17-48-34(52)11-12-35(48)53)31(49)26-29(6-5-15-43-40(41)56)38(54)44-30-9-7-28(8-10-30)37(57-4)39(55)47-20-18-46(3)19-21-47;1-26(2)35(44-32(50)13-21-57-23-24-58-22-15-41-31(49)12-16-47-33(51)10-11-34(47)52)30(48)25-28(5-4-14-42-39(40)56)37(54)43-29-8-6-27(7-9-29)36(53)38(55)46-19-17-45(3)18-20-46/h13-15,17-18,20,22,28-31,34-37,40,42-43,50H,12,16,19,21,23-27H2,1-11H3;7-12,27,29,36-37H,5-6,13-26H2,1-4H3,(H,42,50)(H,44,54)(H,45,51)(H3,41,43,56);6-11,26,28,35-36,53H,4-5,12-25H2,1-3H3,(H,41,49)(H,43,54)(H,44,50)(H3,40,42,56)/t30-,31+,34+,35-,36+,37-,40+,42-,43-;29-,36+,37?;28-,35+,36?/m011/s1
• InChIKey: TWTJCNNYXMTPKN-DCRLDGLYSA-N
• XLogP: 6.23
• TPSA: 644.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 74
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2455.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide?

The IUPAC name of (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide (CID 161007996) is (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide.

What is the SMILES notation for (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide?

The canonical SMILES for (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide is CC(C)[C@H](NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(O)C(=O)N2CCN(C)CC2)cc1.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](CO)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(C)=O)C(C)C.COC(C(=O)N1CCN(C)CC1)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide?

The InChIKey is TWTJCNNYXMTPKN-DCRLDGLYSA-N. The full InChI is InChI=1S/C45H70N4O7S.C40H60N8O11.C39H58N8O11/c1-12-30(6)43(48(10)45(55)35(28(2)3)25-39(53)42(29(4)5)47(9)32(8)51)40(56-11)26-41(54)49-21-16-19-37(49)36(27-50)31(7)38(52)24-34(44-46-20-22-57-44)23-33-17-14-13-15-18-33;1-27(2)36(45-33(51)14-22-58-24-25-59-23-16-42-32(50)13-17-48-34(52)11-12-35(48)53)31(49)26-29(6-5-15-43-40(41)56)38(54)44-30-9-7-28(8-10-30)37(57-4)39(55)47-20-18-46(3)19-21-47;1-26(2)35(44-32(50)13-21-57-23-24-58-22-15-41-31(49)12-16-47-33(51)10-11-34(47)52)30(48)25-28(5-4-14-42-39(40)56)37(54)43-29-8-6-27(7-9-29)36(53)38(55)46-19-17-45(3)18-20-46/h13-15,17-18,20,22,28-31,34-37,40,42-43,50H,12,16,19,21,23-27H2,1-11H3;7-12,27,29,36-37H,5-6,13-26H2,1-4H3,(H,42,50)(H,44,54)(H,45,51)(H3,41,43,56);6-11,26,28,35-36,53H,4-5,12-25H2,1-3H3,(H,41,49)(H,43,54)(H,44,50)(H3,40,42,56)/t30-,31+,34+,35-,36+,37-,40+,42-,43-;29-,36+,37?;28-,35+,36?/m011/s1.

What are the key properties of (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide?

(2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide has a molecular weight of 2455.05 g/mol, XLogP of 6.23, 74 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[acetyl(methyl)amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R,3R,6R)-1-hydroxy-3-methyl-4-oxo-7-phenyl-6-(1,3-thiazol-2-yl)heptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-6-methyl-4-oxoheptanamide is sourced from PubChem (CID 161007996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).