methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate

C30H45N5O8 — CID 163199667

IUPACmethyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
SMILESCC[C@H](C)C(NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C30H45N5O8/c1-7-19(4)25(29(40)42-6)34-28(39)24(18(2)3)33-27(38)22-14-11-15-35(22)23(36)16-31-26(37)20(5)32-30(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,18-20,22,24-25H,7,11,14-17H2,1-6H3,(H,31,37)(H,32,41)(H,33,38)(H,34,39)/t19-,20-,22-,24-,25?/m0/s1
InChIKeySOGBYCSYCOUBDY-BIUHCYQDSA-N
MW603.72 g/mol
LogP1.25
Rot. Bonds14

About methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate

methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate (PubChem CID 163199667) has the molecular formula C30H45N5O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
PubChem CID163199667
Molecular FormulaC30H45N5O8
Molecular Weight603.72 g/mol
Exact Mass603.33
IUPAC Namemethyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate
SMILESCC[C@H](C)C(NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)OC
InChIInChI=1S/C30H45N5O8/c1-7-19(4)25(29(40)42-6)34-28(39)24(18(2)3)33-27(38)22-14-11-15-35(22)23(36)16-31-26(37)20(5)32-30(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,18-20,22,24-25H,7,11,14-17H2,1-6H3,(H,31,37)(H,32,41)(H,33,38)(H,34,39)/t19-,20-,22-,24-,25?/m0/s1
InChIKeySOGBYCSYCOUBDY-BIUHCYQDSA-N
XLogP1.25
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
benzyl (2S)-2-[[(2S)-1-[(2-ethoxy-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 21142141
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
methyl (2S)-2-[[(2S,3S)-2-[[1-[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 56671664
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 20834250
CID 67333595
CID 67333595
CID 67333591
CID 67333591
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 25192786
benzyl (2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131710410
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?
The IUPAC name of methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate (CID 163199667) is methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate.
What is the SMILES notation for methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?
The canonical SMILES for methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate is CC[C@H](C)C(NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)OC.
What is the InChIKey of methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?
The InChIKey is SOGBYCSYCOUBDY-BIUHCYQDSA-N. The full InChI is InChI=1S/C30H45N5O8/c1-7-19(4)25(29(40)42-6)34-28(39)24(18(2)3)33-27(38)22-14-11-15-35(22)23(36)16-31-26(37)20(5)32-30(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,18-20,22,24-25H,7,11,14-17H2,1-6H3,(H,31,37)(H,32,41)(H,33,38)(H,34,39)/t19-,20-,22-,24-,25?/m0/s1.
What are the key properties of methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate?
methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate has a molecular weight of 603.72 g/mol, XLogP of 1.25, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoate is sourced from PubChem (CID 163199667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).