(2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

C37H53N5O6 — CID 56675043

IUPAC(2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O
InChIInChI=1S/C37H53N5O6/c1-5-25(4)33-36(46)38-18-10-20-48-28-16-14-27(15-17-28)22-30(35(45)41-33)39-23-31(43)29(21-26-11-7-6-8-12-26)40-37(47)34(24(2)3)42-19-9-13-32(42)44/h6-8,11-12,14-17,24-25,29-31,33-34,39,43H,5,9-10,13,18-23H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/t25-,29+,30+,31-,33+,34+/m1/s1
InChIKeyWMIYXLYUSXGLJD-MYXWKSQRSA-N
MW663.86 g/mol
LogP2.35
Rot. Bonds12

About (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 56675043) has the molecular formula C37H53N5O6 and a molecular weight of 663.86 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID56675043
Molecular FormulaC37H53N5O6
Molecular Weight663.86 g/mol
Exact Mass663.40
IUPAC Name(2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O
InChIInChI=1S/C37H53N5O6/c1-5-25(4)33-36(46)38-18-10-20-48-28-16-14-27(15-17-28)22-30(35(45)41-33)39-23-31(43)29(21-26-11-7-6-8-12-26)40-37(47)34(24(2)3)42-19-9-13-32(42)44/h6-8,11-12,14-17,24-25,29-31,33-34,39,43H,5,9-10,13,18-23H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/t25-,29+,30+,31-,33+,34+/m1/s1
InChIKeyWMIYXLYUSXGLJD-MYXWKSQRSA-N
XLogP2.35
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.86
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (CID 56675043) is (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N2CCCC2=O)Cc2ccc(cc2)OCCCNC1=O.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is WMIYXLYUSXGLJD-MYXWKSQRSA-N. The full InChI is InChI=1S/C37H53N5O6/c1-5-25(4)33-36(46)38-18-10-20-48-28-16-14-27(15-17-28)22-30(35(45)41-33)39-23-31(43)29(21-26-11-7-6-8-12-26)40-37(47)34(24(2)3)42-19-9-13-32(42)44/h6-8,11-12,14-17,24-25,29-31,33-34,39,43H,5,9-10,13,18-23H2,1-4H3,(H,38,46)(H,40,47)(H,41,45)/t25-,29+,30+,31-,33+,34+/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
(2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 663.86 g/mol, XLogP of 2.35, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 56675043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).