(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide

C31H53N7O7 — CID 167248692

IUPAC(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CC(C)C)cc1)C(C)C
InChIInChI=1S/C31H53N7O7/c1-18(2)16-24(39)36-23(10-9-15-34-30(32)43)27(40)35-22-13-11-21(12-14-22)17-45-31(44)38(8)26(20(5)6)29(42)37-25(19(3)4)28(41)33-7/h11-14,18-20,23,25-26,31,44H,9-10,15-17H2,1-8H3,(H,33,41)(H,35,40)(H,36,39)(H,37,42)(H3,32,34,43)/t23-,25-,26-,31?/m0/s1
InChIKeyOXYMFUYECDPFOQ-YCPWRVTLSA-N
MW635.81 g/mol
LogP1.24
Rot. Bonds19

About (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide

(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide (PubChem CID 167248692) has the molecular formula C31H53N7O7 and a molecular weight of 635.81 g/mol. Its IUPAC name is (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide
PubChem CID167248692
Molecular FormulaC31H53N7O7
Molecular Weight635.81 g/mol
Exact Mass635.40
IUPAC Name(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CC(C)C)cc1)C(C)C
InChIInChI=1S/C31H53N7O7/c1-18(2)16-24(39)36-23(10-9-15-34-30(32)43)27(40)35-22-13-11-21(12-14-22)17-45-31(44)38(8)26(20(5)6)29(42)37-25(19(3)4)28(41)33-7/h11-14,18-20,23,25-26,31,44H,9-10,15-17H2,1-8H3,(H,33,41)(H,35,40)(H,36,39)(H,37,42)(H3,32,34,43)/t23-,25-,26-,31?/m0/s1
InChIKeyOXYMFUYECDPFOQ-YCPWRVTLSA-N
XLogP1.24
TPSA204.22 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 51.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide with MolForge

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Related Compounds

[4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 167189463
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155467640
[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 146232268
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
CID 174022503
CID 174022503
[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate
CID 155188109
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[1-[4-[3-methylsulfanyl-2-(methylsulfanylmethyl)propanoyl]phenyl]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 177289158
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 155054424
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 166979839
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide?
The IUPAC name of (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide (CID 167248692) is (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide.
What is the SMILES notation for (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide?
The canonical SMILES for (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide is CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CC(C)C)cc1)C(C)C.
What is the InChIKey of (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide?
The InChIKey is OXYMFUYECDPFOQ-YCPWRVTLSA-N. The full InChI is InChI=1S/C31H53N7O7/c1-18(2)16-24(39)36-23(10-9-15-34-30(32)43)27(40)35-22-13-11-21(12-14-22)17-45-31(44)38(8)26(20(5)6)29(42)37-25(19(3)4)28(41)33-7/h11-14,18-20,23,25-26,31,44H,9-10,15-17H2,1-8H3,(H,33,41)(H,35,40)(H,36,39)(H,37,42)(H3,32,34,43)/t23-,25-,26-,31?/m0/s1.
What are the key properties of (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide?
(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide has a molecular weight of 635.81 g/mol, XLogP of 1.24, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide is sourced from PubChem (CID 167248692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).