(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide

C73H99N9O10 — CID 58264208

IUPAC(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](COCc4ccccc4)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C73H99N9O10/c1-48(74-3)67(84)79-65(56-31-19-9-20-32-56)72(89)81-42-52(39-62(81)70(87)77-60(53-27-15-7-16-28-53)46-91-44-50-23-11-5-12-24-50)40-64(83)55-35-37-58(38-36-55)69(86)76-59-41-63(82(43-59)73(90)66(57-33-21-10-22-34-57)80-68(85)49(2)75-4)71(88)78-61(54-29-17-8-18-30-54)47-92-45-51-25-13-6-14-26-51/h5-8,11-18,23-30,48-49,52,55-63,65-66,74-75H,9-10,19-22,31-47H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)(H,79,84)(H,80,85)/t48-,49-,52+,55?,58?,59-,60+,61+,62-,63-,65-,66-/m0/s1
InChIKeyXOAMDQFBZMIJMA-DPNAFBIFSA-N
MW1262.65 g/mol
LogP7.55
Rot. Bonds29

About (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide (PubChem CID 58264208) has the molecular formula C73H99N9O10 and a molecular weight of 1262.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
PubChem CID58264208
Molecular FormulaC73H99N9O10
Molecular Weight1262.65 g/mol
Exact Mass1261.75
IUPAC Name(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](COCc4ccccc4)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C73H99N9O10/c1-48(74-3)67(84)79-65(56-31-19-9-20-32-56)72(89)81-42-52(39-62(81)70(87)77-60(53-27-15-7-16-28-53)46-91-44-50-23-11-5-12-24-50)40-64(83)55-35-37-58(38-36-55)69(86)76-59-41-63(82(43-59)73(90)66(57-33-21-10-22-34-57)80-68(85)49(2)75-4)71(88)78-61(54-29-17-8-18-30-54)47-92-45-51-25-13-6-14-26-51/h5-8,11-18,23-30,48-49,52,55-63,65-66,74-75H,9-10,19-22,31-47H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)(H,79,84)(H,80,85)/t48-,49-,52+,55?,58?,59-,60+,61+,62-,63-,65-,66-/m0/s1
InChIKeyXOAMDQFBZMIJMA-DPNAFBIFSA-N
XLogP7.55
TPSA245.71 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.65
LogP ≤ 57.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide (CID 58264208) is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](COCc4ccccc4)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)CC2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
The InChIKey is XOAMDQFBZMIJMA-DPNAFBIFSA-N. The full InChI is InChI=1S/C73H99N9O10/c1-48(74-3)67(84)79-65(56-31-19-9-20-32-56)72(89)81-42-52(39-62(81)70(87)77-60(53-27-15-7-16-28-53)46-91-44-50-23-11-5-12-24-50)40-64(83)55-35-37-58(38-36-55)69(86)76-59-41-63(82(43-59)73(90)66(57-33-21-10-22-34-57)80-68(85)49(2)75-4)71(88)78-61(54-29-17-8-18-30-54)47-92-45-51-25-13-6-14-26-51/h5-8,11-18,23-30,48-49,52,55-63,65-66,74-75H,9-10,19-22,31-47H2,1-4H3,(H,76,86)(H,77,87)(H,78,88)(H,79,84)(H,80,85)/t48-,49-,52+,55?,58?,59-,60+,61+,62-,63-,65-,66-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide has a molecular weight of 1262.65 g/mol, XLogP of 7.55, 29 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[2-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]carbamoyl]cyclohexyl]-2-oxoethyl]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58264208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).