(2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide

C28H44N4O4 — CID 5281577

IUPAC(2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O
InChIInChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1
InChIKeyOMVRKRVDDRUXPW-RJJCKBEYSA-N
MW500.68 g/mol
LogP3.18
Rot. Bonds8

About (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide

(2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide (PubChem CID 5281577) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
PubChem CID5281577
Molecular FormulaC28H44N4O4
Molecular Weight500.68 g/mol
Exact Mass500.34
IUPAC Name(2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O
InChIInChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1
InChIKeyOMVRKRVDDRUXPW-RJJCKBEYSA-N
XLogP3.18
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide?
The IUPAC name of (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide (CID 5281577) is (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide is CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O.
What is the InChIKey of (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide?
The InChIKey is OMVRKRVDDRUXPW-RJJCKBEYSA-N. The full InChI is InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide?
(2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide has a molecular weight of 500.68 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide is sourced from PubChem (CID 5281577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).