2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

C76H94N10O10 — CID 44513773

IUPAC2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc3cc(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)ccc3c2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C76H94N10O10/c1-49(77-3)69(87)83-67(55-31-19-9-20-32-55)75(93)85-43-61(41-65(85)73(91)81-63(53-27-15-7-16-28-53)47-95-45-51-23-11-5-12-24-51)79-71(89)59-37-35-58-40-60(38-36-57(58)39-59)72(90)80-62-42-66(86(44-62)76(94)68(56-33-21-10-22-34-56)84-70(88)50(2)78-4)74(92)82-64(54-29-17-8-18-30-54)48-96-46-52-25-13-6-14-26-52/h5-8,11-18,23-30,35-40,49-50,55-56,61-68,77-78H,9-10,19-22,31-34,41-48H2,1-4H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t49-,50-,61-,62-,63+,64+,65-,66-,67-,68-/m0/s1
InChIKeyVGYYQRWKBPIKSK-ZKVANPIVSA-N
MW1307.65 g/mol
LogP7.73
Rot. Bonds28

About 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 44513773) has the molecular formula C76H94N10O10 and a molecular weight of 1307.65 g/mol. Its IUPAC name is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
PubChem CID44513773
Molecular FormulaC76H94N10O10
Molecular Weight1307.65 g/mol
Exact Mass1306.72
IUPAC Name2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc3cc(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)ccc3c2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1
InChIInChI=1S/C76H94N10O10/c1-49(77-3)69(87)83-67(55-31-19-9-20-32-55)75(93)85-43-61(41-65(85)73(91)81-63(53-27-15-7-16-28-53)47-95-45-51-23-11-5-12-24-51)79-71(89)59-37-35-58-40-60(38-36-57(58)39-59)72(90)80-62-42-66(86(44-62)76(94)68(56-33-21-10-22-34-56)84-70(88)50(2)78-4)74(92)82-64(54-29-17-8-18-30-54)48-96-46-52-25-13-6-14-26-52/h5-8,11-18,23-30,35-40,49-50,55-56,61-68,77-78H,9-10,19-22,31-34,41-48H2,1-4H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t49-,50-,61-,62-,63+,64+,65-,66-,67-,68-/m0/s1
InChIKeyVGYYQRWKBPIKSK-ZKVANPIVSA-N
XLogP7.73
TPSA257.74 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.65
LogP ≤ 57.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The IUPAC name of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 44513773) is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide.
What is the SMILES notation for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The canonical SMILES for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc3cc(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)ccc3c2)C[C@H]1C(=O)N[C@H](COCc1ccccc1)c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The InChIKey is VGYYQRWKBPIKSK-ZKVANPIVSA-N. The full InChI is InChI=1S/C76H94N10O10/c1-49(77-3)69(87)83-67(55-31-19-9-20-32-55)75(93)85-43-61(41-65(85)73(91)81-63(53-27-15-7-16-28-53)47-95-45-51-23-11-5-12-24-51)79-71(89)59-37-35-58-40-60(38-36-57(58)39-59)72(90)80-62-42-66(86(44-62)76(94)68(56-33-21-10-22-34-56)84-70(88)50(2)78-4)74(92)82-64(54-29-17-8-18-30-54)48-96-46-52-25-13-6-14-26-52/h5-8,11-18,23-30,35-40,49-50,55-56,61-68,77-78H,9-10,19-22,31-34,41-48H2,1-4H3,(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,87)(H,84,88)/t49-,50-,61-,62-,63+,64+,65-,66-,67-,68-/m0/s1.
What are the key properties of 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1307.65 g/mol, XLogP of 7.73, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[[(1S)-1-phenyl-2-phenylmethoxyethyl]carbamoyl]pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 44513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).