(2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide

C35H55N7O8 — CID 21146764

About (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide (PubChem CID 21146764) has the molecular formula C35H55N7O8 and a molecular weight of 701.87 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
• PubChem CID: 21146764
• Molecular Formula: C35H55N7O8
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.41
• IUPAC Name: (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C(NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C35H55N7O8/c1-5-21(4)31(35(49)40-30(20(2)3)32(37)46)41-34(48)26-9-8-15-42(26)19-27(43)24-17-22-11-13-23(14-12-22)50-16-7-6-10-29(45)38-25(18-28(36)44)33(47)39-24/h11-14,20-21,24-27,30-31,43H,5-10,15-19H2,1-4H3,(H2,36,44)(H2,37,46)(H,38,45)(H,39,47)(H,40,49)(H,41,48)/t21?,24-,25-,26-,27-,30-,31?/m0/s1
• InChIKey: YVDOXOOTEFMOGK-LWYFCAECSA-N
• XLogP: -0.38
• TPSA: 235.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide (CID 21146764) is (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide is CCC(C)C(NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?

The InChIKey is YVDOXOOTEFMOGK-LWYFCAECSA-N. The full InChI is InChI=1S/C35H55N7O8/c1-5-21(4)31(35(49)40-30(20(2)3)32(37)46)41-34(48)26-9-8-15-42(26)19-27(43)24-17-22-11-13-23(14-12-22)50-16-7-6-10-29(45)38-25(18-28(36)44)33(47)39-24/h11-14,20-21,24-27,30-31,43H,5-10,15-19H2,1-4H3,(H2,36,44)(H2,37,46)(H,38,45)(H,39,47)(H,40,49)(H,41,48)/t21?,24-,25-,26-,27-,30-,31?/m0/s1.

What are the key properties of (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide has a molecular weight of 701.87 g/mol, XLogP of -0.38, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21146764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).