methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate

C31H48N4O9 — CID 10603916

IUPACmethyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC)C(=O)N[C@H](C(=O)OC)[C@H](C)CC
InChIInChI=1S/C31H48N4O9/c1-9-19(5)23(27(37)34-24(20(6)10-2)29(39)42-7)33-28(38)25(30(40)43-8)35-26(36)22(16-18(3)4)32-31(41)44-17-21-14-12-11-13-15-21/h11-15,18-20,22-25H,9-10,16-17H2,1-8H3,(H,32,41)(H,33,38)(H,34,37)(H,35,36)/t19-,20-,22+,23+,24+,25?/m1/s1
InChIKeyDIAGWTYBJJIJED-RSQPACSZSA-N
MW620.74 g/mol
LogP2.22
Rot. Bonds17

About methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate (PubChem CID 10603916) has the molecular formula C31H48N4O9 and a molecular weight of 620.74 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
PubChem CID10603916
Molecular FormulaC31H48N4O9
Molecular Weight620.74 g/mol
Exact Mass620.34
IUPAC Namemethyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC)C(=O)N[C@H](C(=O)OC)[C@H](C)CC
InChIInChI=1S/C31H48N4O9/c1-9-19(5)23(27(37)34-24(20(6)10-2)29(39)42-7)33-28(38)25(30(40)43-8)35-26(36)22(16-18(3)4)32-31(41)44-17-21-14-12-11-13-15-21/h11-15,18-20,22-25H,9-10,16-17H2,1-8H3,(H,32,41)(H,33,38)(H,34,37)(H,35,36)/t19-,20-,22+,23+,24+,25?/m1/s1
InChIKeyDIAGWTYBJJIJED-RSQPACSZSA-N
XLogP2.22
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.74
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoate
CID 11798387
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]butanoyl]amino]pentanoate
CID 100919488
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
methyl (2S)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoate
CID 45049892
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl (2S,3S)-3-methyl-2-[[(2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-oxohexanoyl]amino]butanoyl]amino]pentanoate
CID 100919556
methyl (2S)-2-[[(2S,3S)-2-[[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]carbamoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90720101
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate (CID 10603916) is methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)OC)C(=O)N[C@H](C(=O)OC)[C@H](C)CC.
What is the InChIKey of methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
The InChIKey is DIAGWTYBJJIJED-RSQPACSZSA-N. The full InChI is InChI=1S/C31H48N4O9/c1-9-19(5)23(27(37)34-24(20(6)10-2)29(39)42-7)33-28(38)25(30(40)43-8)35-26(36)22(16-18(3)4)32-31(41)44-17-21-14-12-11-13-15-21/h11-15,18-20,22-25H,9-10,16-17H2,1-8H3,(H,32,41)(H,33,38)(H,34,37)(H,35,36)/t19-,20-,22+,23+,24+,25?/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate has a molecular weight of 620.74 g/mol, XLogP of 2.22, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[(2S,3R)-2-[[3-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxopropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 10603916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).