2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C49H74N8O11 — CID 175158043

IUPAC2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCNC(=O)NC1CCN(C(=O)[C@@H](CCCCN(CC(=O)O)C(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C49H74N8O11/c1-32(2)28-37(53-42(61)38(29-33-18-12-10-13-19-33)54-43(62)39(30-34-20-14-11-15-21-34)55-46(65)67-48(3,4)5)41(60)52-36(44(63)56-26-23-35(24-27-56)51-45(64)50-9)22-16-17-25-57(31-40(58)59)47(66)68-49(6,7)8/h10-15,18-21,32,35-39H,16-17,22-31H2,1-9H3,(H,52,60)(H,53,61)(H,54,62)(H,55,65)(H,58,59)(H2,50,51,64)/t36-,37-,38-,39-/m1/s1
InChIKeyKDXVWJWDDWEBJA-WRCAVZGJSA-N
MW951.18 g/mol
LogP4.28
Rot. Bonds22

About 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 175158043) has the molecular formula C49H74N8O11 and a molecular weight of 951.18 g/mol. Its IUPAC name is 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID175158043
Molecular FormulaC49H74N8O11
Molecular Weight951.18 g/mol
Exact Mass950.55
IUPAC Name2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCNC(=O)NC1CCN(C(=O)[C@@H](CCCCN(CC(=O)O)C(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C49H74N8O11/c1-32(2)28-37(53-42(61)38(29-33-18-12-10-13-19-33)54-43(62)39(30-34-20-14-11-15-21-34)55-46(65)67-48(3,4)5)41(60)52-36(44(63)56-26-23-35(24-27-56)51-45(64)50-9)22-16-17-25-57(31-40(58)59)47(66)68-49(6,7)8/h10-15,18-21,32,35-39H,16-17,22-31H2,1-9H3,(H,52,60)(H,53,61)(H,54,62)(H,55,65)(H,58,59)(H2,50,51,64)/t36-,37-,38-,39-/m1/s1
InChIKeyKDXVWJWDDWEBJA-WRCAVZGJSA-N
XLogP4.28
TPSA253.91 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.18
LogP ≤ 54.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Related Compounds

N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 146368271
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperidin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 137432996
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamothioylamino)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 167436762
[(2R)-1-[[(2R)-1-[[(2R)-4-methyl-1-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-2,7-diazaspiro[3.5]nonan-7-yl]-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 146586395
7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-propan-2-yl-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146586349
tert-butyl N-[1-[[1-[[4-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)hexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 146586393
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
benzyl N-[6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175151366
methyl 1-[2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]piperidine-4-carboxylate
CID 139367144
methyl N-[(5S,8R)-8-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-10-methyl-5-[4-(methylcarbamoylamino)piperidine-1-carbonyl]-7-oxoundecyl]carbamate
CID 159488830
methyl (2R)-1-[7-[(2R)-2-[[4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylate
CID 137433045
ethyl 2-[6-[6-[2-(2-methoxyethoxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetate
CID 139367110

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 175158043) is 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CNC(=O)NC1CCN(C(=O)[C@@H](CCCCN(CC(=O)O)C(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is KDXVWJWDDWEBJA-WRCAVZGJSA-N. The full InChI is InChI=1S/C49H74N8O11/c1-32(2)28-37(53-42(61)38(29-33-18-12-10-13-19-33)54-43(62)39(30-34-20-14-11-15-21-34)55-46(65)67-48(3,4)5)41(60)52-36(44(63)56-26-23-35(24-27-56)51-45(64)50-9)22-16-17-25-57(31-40(58)59)47(66)68-49(6,7)8/h10-15,18-21,32,35-39H,16-17,22-31H2,1-9H3,(H,52,60)(H,53,61)(H,54,62)(H,55,65)(H,58,59)(H2,50,51,64)/t36-,37-,38-,39-/m1/s1.
What are the key properties of 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 951.18 g/mol, XLogP of 4.28, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-6-[4-(methylcarbamoylamino)piperidin-1-yl]-5-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-oxohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 175158043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).