(2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate

C60H83N9O17 — CID 155019845

About (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate

(2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate (PubChem CID 155019845) has the molecular formula C60H83N9O17 and a molecular weight of 1202.37 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate
• PubChem CID: 155019845
• Molecular Formula: C60H83N9O17
• Molecular Weight: 1202.37 g/mol
• Exact Mass: 1201.59
• IUPAC Name: (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate
• SMILES: Cc1ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)ON3C(=O)CCC3O)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCNC(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C60H83N9O17/c1-33-15-18-39(34(2)29-33)50(73)66-42(23-24-61-55(78)83-58(5,6)7)53(76)68(14)48-38-17-20-45(82-28-26-63-57(80)85-60(11,12)13)41(32-38)40-30-37(16-19-44(40)81-27-25-62-56(79)84-59(8,9)10)31-43(67-49(72)35(3)64-52(48)75)51(74)65-36(4)54(77)86-69-46(70)21-22-47(69)71/h15-20,29-30,32,35-36,42-43,46,48,70H,21-28,31H2,1-14H3,(H,61,78)(H,62,79)(H,63,80)(H,64,75)(H,65,74)(H,66,73)(H,67,72)/t35-,36-,42-,43-,46?,48-/m0/s1
• InChIKey: KKZLUOFYAYFJMQ-GPKPETLASA-N
• XLogP: 4.44
• TPSA: 337.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.37
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate (CID 155019845) is (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate.

What is the SMILES notation for (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate is Cc1ccc(C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]2C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)ON3C(=O)CCC3O)Cc3ccc(OCCNC(=O)OC(C)(C)C)c(c3)-c3cc2ccc3OCCNC(=O)OC(C)(C)C)c(C)c1.

What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

The InChIKey is KKZLUOFYAYFJMQ-GPKPETLASA-N. The full InChI is InChI=1S/C60H83N9O17/c1-33-15-18-39(34(2)29-33)50(73)66-42(23-24-61-55(78)83-58(5,6)7)53(76)68(14)48-38-17-20-45(82-28-26-63-57(80)85-60(11,12)13)41(32-38)40-30-37(16-19-44(40)81-27-25-62-56(79)84-59(8,9)10)31-43(67-49(72)35(3)64-52(48)75)51(74)65-36(4)54(77)86-69-46(70)21-22-47(69)71/h15-20,29-30,32,35-36,42-43,46,48,70H,21-28,31H2,1-14H3,(H,61,78)(H,62,79)(H,63,80)(H,64,75)(H,65,74)(H,66,73)(H,67,72)/t35-,36-,42-,43-,46?,48-/m0/s1.

What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate?

(2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate has a molecular weight of 1202.37 g/mol, XLogP of 4.44, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-5-oxopyrrolidin-1-yl) (2S)-2-[[(8S,11S,14S)-14-[[(2S)-2-[(2,4-dimethylbenzoyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-11-methyl-3,18-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]propanoate is sourced from PubChem (CID 155019845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).