[4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate

C40H61N9O9 — CID 149142044

IUPAC[4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate
SMILESCNC(=O)CNC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)OCc2ccc(NC(=O)C(C)(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H61N9O9/c1-26(2)33(34(52)44-23-31(50)42-7)48(8)22-19-27-13-17-30(18-14-27)49(9)38(56)57-25-28-11-15-29(16-12-28)46-35(53)40(6,20-10-21-43-36(41)54)47-32(51)24-45-37(55)58-39(3,4)5/h11-18,26,33H,10,19-25H2,1-9H3,(H,42,50)(H,44,52)(H,45,55)(H,46,53)(H,47,51)(H3,41,43,54)/t33-,40?/m0/s1
InChIKeyRIAUPDQPTIOITJ-NTLJKDLGSA-N
MW811.98 g/mol
LogP2.61
Rot. Bonds20

About [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate

[4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate (PubChem CID 149142044) has the molecular formula C40H61N9O9 and a molecular weight of 811.98 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate
PubChem CID149142044
Molecular FormulaC40H61N9O9
Molecular Weight811.98 g/mol
Exact Mass811.46
IUPAC Name[4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate
SMILESCNC(=O)CNC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)OCc2ccc(NC(=O)C(C)(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C40H61N9O9/c1-26(2)33(34(52)44-23-31(50)42-7)48(8)22-19-27-13-17-30(18-14-27)49(9)38(56)57-25-28-11-15-29(16-12-28)46-35(53)40(6,20-10-21-43-36(41)54)47-32(51)24-45-37(55)58-39(3,4)5/h11-18,26,33H,10,19-25H2,1-9H3,(H,42,50)(H,44,52)(H,45,55)(H,46,53)(H,47,51)(H3,41,43,54)/t33-,40?/m0/s1
InChIKeyRIAUPDQPTIOITJ-NTLJKDLGSA-N
XLogP2.61
TPSA242.63 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.98
LogP ≤ 52.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate (CID 149142044) is [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate is CNC(=O)CNC(=O)[C@H](C(C)C)N(C)CCc1ccc(N(C)C(=O)OCc2ccc(NC(=O)C(C)(CCCNC(N)=O)NC(=O)CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate?
The InChIKey is RIAUPDQPTIOITJ-NTLJKDLGSA-N. The full InChI is InChI=1S/C40H61N9O9/c1-26(2)33(34(52)44-23-31(50)42-7)48(8)22-19-27-13-17-30(18-14-27)49(9)38(56)57-25-28-11-15-29(16-12-28)46-35(53)40(6,20-10-21-43-36(41)54)47-32(51)24-45-37(55)58-39(3,4)5/h11-18,26,33H,10,19-25H2,1-9H3,(H,42,50)(H,44,52)(H,45,55)(H,46,53)(H,47,51)(H3,41,43,54)/t33-,40?/m0/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate?
[4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate has a molecular weight of 811.98 g/mol, XLogP of 2.61, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[4-[2-[methyl-[(2S)-3-methyl-1-[[2-(methylamino)-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]ethyl]phenyl]carbamate is sourced from PubChem (CID 149142044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).