(3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide

C46H73N13O9 — CID 101054004

IUPAC(3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(N)=O
InChIInChI=1S/C46H73N13O9/c1-22(60)52-35-18-48-14-27(35)43(65)54-32-11-3-7-24(32)40(62)58-37-20-50-16-29(37)45(67)56-34-13-5-9-26(34)42(64)59-38-21-51-17-30(38)46(68)55-33-12-4-8-25(33)41(63)57-36-19-49-15-28(36)44(66)53-31-10-2-6-23(31)39(47)61/h23-38,48-51H,2-21H2,1H3,(H2,47,61)(H,52,60)(H,53,66)(H,54,65)(H,55,68)(H,56,67)(H,57,63)(H,58,62)(H,59,64)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyGVCNTMZIMNLGGW-AXLFGBGHSA-N
MW952.17 g/mol
LogP-4.55
Rot. Bonds16

About (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide

(3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide (PubChem CID 101054004) has the molecular formula C46H73N13O9 and a molecular weight of 952.17 g/mol. Its IUPAC name is (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
PubChem CID101054004
Molecular FormulaC46H73N13O9
Molecular Weight952.17 g/mol
Exact Mass951.57
IUPAC Name(3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
SMILESCC(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(N)=O
InChIInChI=1S/C46H73N13O9/c1-22(60)52-35-18-48-14-27(35)43(65)54-32-11-3-7-24(32)40(62)58-37-20-50-16-29(37)45(67)56-34-13-5-9-26(34)42(64)59-38-21-51-17-30(38)46(68)55-33-12-4-8-25(33)41(63)57-36-19-49-15-28(36)44(66)53-31-10-2-6-23(31)39(47)61/h23-38,48-51H,2-21H2,1H3,(H2,47,61)(H,52,60)(H,53,66)(H,54,65)(H,55,68)(H,56,67)(H,57,63)(H,58,62)(H,59,64)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyGVCNTMZIMNLGGW-AXLFGBGHSA-N
XLogP-4.55
TPSA324.01 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.17
LogP ≤ 5-4.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-2-amino-N-[(1S,2S)-2-[[(1S,2S)-2-[[(1S,2S)-2-[[(1S,2S)-2-[[(1S,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]carbamoyl]cyclohexyl]carbamoyl]cyclohexyl]carbamoyl]cyclohexyl]cyclohexane-1-carboxamide
CID 102212864
4-[[(3S)-3-[[4-[[4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-4-naphthalen-1-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]pyrrolidine-3-carbonyl]amino]-4-naphthalen-1-ylbutanoyl]amino]pyrrolidine-3-carboxamide
CID 58915830
(3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]-N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 11549984
N-(2-carbamoylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119802178
4-[[(2S)-2-[[[2-[[(3S)-3-[(2-acetamidocyclopentanecarbonyl)amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]-N-[(2S)-4-[(2-carbamoylcyclopentyl)amino]-4-oxo-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 58915843
(3S,4R)-4-[[(1S,2S)-2-[[(3S,4R)-4-[[(2S)-2-[[[(1S,2S)-2-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]cyclopentanecarbonyl]amino]methyl]-4-methylpentanoyl]amino]pyrrolidine-3-carbonyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide
CID 89339458
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]acetamide
CID 58396031
N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]acetamide;hydrochloride
CID 67315196
(3S,4S)-4-[[(1S,2R)-2-[[(2S)-2-[[[(3S)-3-[[(1S,2R)-2-acetamidocyclopentanecarbonyl]amino]-4-naphthalen-2-ylbutanoyl]amino]methyl]-4-methylpentanoyl]amino]cyclopentanecarbonyl]amino]-N-[(1R,2S)-2-[[(2S)-4-amino-1-naphthalen-1-yl-4-oxobutan-2-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide
CID 58915861
cis-(1R,2S)-2-acetamidocyclohexane-1-carboxylate
CID 9442541
N-(2-ethylcyclopentyl)acetamide
CID 130891213
2-[(2-aminocyclohexanecarbonyl)amino]cyclopentane-1-carboxylic acid
CID 64851846

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide (CID 101054004) is (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide is CC(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCC[C@H]1C(N)=O.
What is the InChIKey of (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
The InChIKey is GVCNTMZIMNLGGW-AXLFGBGHSA-N. The full InChI is InChI=1S/C46H73N13O9/c1-22(60)52-35-18-48-14-27(35)43(65)54-32-11-3-7-24(32)40(62)58-37-20-50-16-29(37)45(67)56-34-13-5-9-26(34)42(64)59-38-21-51-17-30(38)46(68)55-33-12-4-8-25(33)41(63)57-36-19-49-15-28(36)44(66)53-31-10-2-6-23(31)39(47)61/h23-38,48-51H,2-21H2,1H3,(H2,47,61)(H,52,60)(H,53,66)(H,54,65)(H,55,68)(H,56,67)(H,57,63)(H,58,62)(H,59,64)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m1/s1.
What are the key properties of (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide has a molecular weight of 952.17 g/mol, XLogP of -4.55, 16 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-acetamido-N-[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-[[(3S,4R)-4-[[(1R,2R)-2-carbamoylcyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclopentyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 101054004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).