(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C41H55N5O8 — CID 6482240

IUPAC(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C41H55N5O8/c1-2-15-31(37(49)40(52)42-26-34(48)46-36(41(53)54)30-21-11-7-12-22-30)43-38(50)32-25-28-18-14-17-27(24-28)16-8-4-3-5-13-23-33(47)45-35(39(51)44-32)29-19-9-6-10-20-29/h7,11-12,14,17-18,21-22,24,29,31-32,35-36H,2-6,8-10,13,15-16,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/t31?,32-,35-,36-/m0/s1
InChIKeyMRGBFMHIJSOQIX-KPMNLTOXSA-N
MW745.92 g/mol
LogP3.59
Rot. Bonds12

About (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 6482240) has the molecular formula C41H55N5O8 and a molecular weight of 745.92 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID6482240
Molecular FormulaC41H55N5O8
Molecular Weight745.92 g/mol
Exact Mass745.41
IUPAC Name(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C41H55N5O8/c1-2-15-31(37(49)40(52)42-26-34(48)46-36(41(53)54)30-21-11-7-12-22-30)43-38(50)32-25-28-18-14-17-27(24-28)16-8-4-3-5-13-23-33(47)45-35(39(51)44-32)29-19-9-6-10-20-29/h7,11-12,14,17-18,21-22,24,29,31-32,35-36H,2-6,8-10,13,15-16,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/t31?,32-,35-,36-/m0/s1
InChIKeyMRGBFMHIJSOQIX-KPMNLTOXSA-N
XLogP3.59
TPSA199.87 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.92
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 6482240) is (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1Cc2cccc(c2)CCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is MRGBFMHIJSOQIX-KPMNLTOXSA-N. The full InChI is InChI=1S/C41H55N5O8/c1-2-15-31(37(49)40(52)42-26-34(48)46-36(41(53)54)30-21-11-7-12-22-30)43-38(50)32-25-28-18-14-17-27(24-28)16-8-4-3-5-13-23-33(47)45-35(39(51)44-32)29-19-9-6-10-20-29/h7,11-12,14,17-18,21-22,24,29,31-32,35-36H,2-6,8-10,13,15-16,19-20,23,25-26H2,1H3,(H,42,52)(H,43,50)(H,44,51)(H,45,47)(H,46,48)(H,53,54)/t31?,32-,35-,36-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 745.92 g/mol, XLogP of 3.59, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 6482240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).