(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide

C78H96N10O10 — CID 44514664

IUPAC(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C78H96N10O10/c1-51(79-3)71(89)85-69(59-31-19-9-20-32-59)77(95)87-45-63(43-67(87)75(93)83-65(57-27-15-7-16-28-57)49-97-47-53-23-11-5-12-24-53)81-73(91)61-39-35-55(36-40-61)56-37-41-62(42-38-56)74(92)82-64-44-68(88(46-64)78(96)70(60-33-21-10-22-34-60)86-72(90)52(2)80-4)76(94)84-66(58-29-17-8-18-30-58)50-98-48-54-25-13-6-14-26-54/h5-8,11-18,23-30,35-42,51-52,59-60,63-70,79-80H,9-10,19-22,31-34,43-50H2,1-4H3,(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,89)(H,86,90)/t51-,52-,63-,64-,65+,66+,67-,68-,69-,70-/m0/s1
InChIKeyVYIUZFATCGQXLK-QIXSBHLSSA-N
MW1333.69 g/mol
LogP8.25
Rot. Bonds29

About (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide (PubChem CID 44514664) has the molecular formula C78H96N10O10 and a molecular weight of 1333.69 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
PubChem CID44514664
Molecular FormulaC78H96N10O10
Molecular Weight1333.69 g/mol
Exact Mass1332.73
IUPAC Name(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C78H96N10O10/c1-51(79-3)71(89)85-69(59-31-19-9-20-32-59)77(95)87-45-63(43-67(87)75(93)83-65(57-27-15-7-16-28-57)49-97-47-53-23-11-5-12-24-53)81-73(91)61-39-35-55(36-40-61)56-37-41-62(42-38-56)74(92)82-64-44-68(88(46-64)78(96)70(60-33-21-10-22-34-60)86-72(90)52(2)80-4)76(94)84-66(58-29-17-8-18-30-58)50-98-48-54-25-13-6-14-26-54/h5-8,11-18,23-30,35-42,51-52,59-60,63-70,79-80H,9-10,19-22,31-34,43-50H2,1-4H3,(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,89)(H,86,90)/t51-,52-,63-,64-,65+,66+,67-,68-,69-,70-/m0/s1
InChIKeyVYIUZFATCGQXLK-QIXSBHLSSA-N
XLogP8.25
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001333.69
LogP ≤ 58.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-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,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide (CID 44514664) is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](C(=O)N[C@H](COCc5ccccc5)c5ccccc5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
The InChIKey is VYIUZFATCGQXLK-QIXSBHLSSA-N. The full InChI is InChI=1S/C78H96N10O10/c1-51(79-3)71(89)85-69(59-31-19-9-20-32-59)77(95)87-45-63(43-67(87)75(93)83-65(57-27-15-7-16-28-57)49-97-47-53-23-11-5-12-24-53)81-73(91)61-39-35-55(36-40-61)56-37-41-62(42-38-56)74(92)82-64-44-68(88(46-64)78(96)70(60-33-21-10-22-34-60)86-72(90)52(2)80-4)76(94)84-66(58-29-17-8-18-30-58)50-98-48-54-25-13-6-14-26-54/h5-8,11-18,23-30,35-42,51-52,59-60,63-70,79-80H,9-10,19-22,31-34,43-50H2,1-4H3,(H,81,91)(H,82,92)(H,83,93)(H,84,94)(H,85,89)(H,86,90)/t51-,52-,63-,64-,65+,66+,67-,68-,69-,70-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide has a molecular weight of 1333.69 g/mol, XLogP of 8.25, 29 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[4-[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]phenyl]benzoyl]amino]-N-[(1S)-1-phenyl-2-phenylmethoxyethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44514664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).