methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate

C30H51N5O9 — CID 23644900

IUPACmethyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C30H51N5O9/c1-9-12-20(25(37)27(39)31-15-22(36)33-24(19(7)10-2)29(41)43-8)32-26(38)21-13-11-14-35(21)28(40)23(18(5)6)34-30(42)44-16-17(3)4/h17-21,23-24H,9-16H2,1-8H3,(H,31,39)(H,32,38)(H,33,36)(H,34,42)/t19-,20?,21-,23-,24-/m0/s1
InChIKeyAQTCVTGNLCTTDJ-RHHNHKTJSA-N
MW625.76 g/mol
LogP1.06
Rot. Bonds17

About methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate (PubChem CID 23644900) has the molecular formula C30H51N5O9 and a molecular weight of 625.76 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
PubChem CID23644900
Molecular FormulaC30H51N5O9
Molecular Weight625.76 g/mol
Exact Mass625.37
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC
InChIInChI=1S/C30H51N5O9/c1-9-12-20(25(37)27(39)31-15-22(36)33-24(19(7)10-2)29(41)43-8)32-26(38)21-13-11-14-35(21)28(40)23(18(5)6)34-30(42)44-16-17(3)4/h17-21,23-24H,9-16H2,1-8H3,(H,31,39)(H,32,38)(H,33,36)(H,34,42)/t19-,20?,21-,23-,24-/m0/s1
InChIKeyAQTCVTGNLCTTDJ-RHHNHKTJSA-N
XLogP1.06
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.76
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate with MolForge

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Related Compounds

3-methyl-2-[[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoic acid
CID 21016174
5-O-ethyl 1-O-methyl (2S)-2-[[2-[[3-[[1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanedioate
CID 6481491
2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58605504
2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 58605094
1-[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylic acid
CID 58605803
ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-2-carboxylate
CID 21016689
prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
CID 58605992
ethyl 1-[2-[[3-[[1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]piperidine-4-carboxylate
CID 21016687
2-[(3R,5S)-5-[[1-[[2-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid
CID 58605712
(2S)-2-amino-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 58605297
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58605958
propan-2-yl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 511063

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate (CID 23644900) is methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC)[C@@H](C)CC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate?
The InChIKey is AQTCVTGNLCTTDJ-RHHNHKTJSA-N. The full InChI is InChI=1S/C30H51N5O9/c1-9-12-20(25(37)27(39)31-15-22(36)33-24(19(7)10-2)29(41)43-8)32-26(38)21-13-11-14-35(21)28(40)23(18(5)6)34-30(42)44-16-17(3)4/h17-21,23-24H,9-16H2,1-8H3,(H,31,39)(H,32,38)(H,33,36)(H,34,42)/t19-,20?,21-,23-,24-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate has a molecular weight of 625.76 g/mol, XLogP of 1.06, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[2-[[3-[[(2S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 23644900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).