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

C29H40N6O9 — CID 124772891

IUPACmethyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N6O9/c1-18(25(38)30-15-23(36)34-13-8-12-22(34)27(40)33-19(2)28(41)43-3)32-26(39)21-11-7-14-35(21)24(37)16-31-29(42)44-17-20-9-5-4-6-10-20/h4-6,9-10,18-19,21-22H,7-8,11-17H2,1-3H3,(H,30,38)(H,31,42)(H,32,39)(H,33,40)/t18-,19-,21+,22-/m0/s1
InChIKeyLOBMGBWOLJDHOW-MPJJRAAHSA-N
MW616.67 g/mol
LogP-0.81
Rot. Bonds12

About 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

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 (PubChem CID 124772891) has the molecular formula C29H40N6O9 and a molecular weight of 616.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID124772891
Molecular FormulaC29H40N6O9
Molecular Weight616.67 g/mol
Exact Mass616.29
IUPAC Namemethyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N6O9/c1-18(25(38)30-15-23(36)34-13-8-12-22(34)27(40)33-19(2)28(41)43-3)32-26(39)21-11-7-14-35(21)24(37)16-31-29(42)44-17-20-9-5-4-6-10-20/h4-6,9-10,18-19,21-22H,7-8,11-17H2,1-3H3,(H,30,38)(H,31,42)(H,32,39)(H,33,40)/t18-,19-,21+,22-/m0/s1
InChIKeyLOBMGBWOLJDHOW-MPJJRAAHSA-N
XLogP-0.81
TPSA192.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
CID 67333595
CID 67333595
CID 67333591
CID 67333591
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
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
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl N-[2-[[1-[[2-[2-[[(2S)-1-[(3,6-dihydroxy-2-methyloxan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 142827717
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is LOBMGBWOLJDHOW-MPJJRAAHSA-N. The full InChI is InChI=1S/C29H40N6O9/c1-18(25(38)30-15-23(36)34-13-8-12-22(34)27(40)33-19(2)28(41)43-3)32-26(39)21-11-7-14-35(21)24(37)16-31-29(42)44-17-20-9-5-4-6-10-20/h4-6,9-10,18-19,21-22H,7-8,11-17H2,1-3H3,(H,30,38)(H,31,42)(H,32,39)(H,33,40)/t18-,19-,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 616.67 g/mol, XLogP of -0.81, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124772891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).