2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide

C62H74N10O6S2 — CID 44633047

IUPAC2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)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](c5nc(-c6ccccc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C62H74N10O6S2/c1-37(63-3)55(73)69-53(41-21-13-7-14-22-41)61(77)71-33-47(31-51(71)59-67-49(35-79-59)39-17-9-5-10-18-39)65-57(75)45-27-25-44-30-46(28-26-43(44)29-45)58(76)66-48-32-52(60-68-50(36-80-60)40-19-11-6-12-20-40)72(34-48)62(78)54(42-23-15-8-16-24-42)70-56(74)38(2)64-4/h5-6,9-12,17-20,25-30,35-38,41-42,47-48,51-54,63-64H,7-8,13-16,21-24,31-34H2,1-4H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)/t37-,38-,47-,48-,51-,52-,53-,54-/m0/s1
InChIKeyQOXGZSNDQSUDGW-ZZNAZQKBSA-N
MW1119.47 g/mol
LogP8.58
Rot. Bonds18

About 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (PubChem CID 44633047) has the molecular formula C62H74N10O6S2 and a molecular weight of 1119.47 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-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide
PubChem CID44633047
Molecular FormulaC62H74N10O6S2
Molecular Weight1119.47 g/mol
Exact Mass1118.52
IUPAC Name2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)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](c5nc(-c6ccccc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C62H74N10O6S2/c1-37(63-3)55(73)69-53(41-21-13-7-14-22-41)61(77)71-33-47(31-51(71)59-67-49(35-79-59)39-17-9-5-10-18-39)65-57(75)45-27-25-44-30-46(28-26-43(44)29-45)58(76)66-48-32-52(60-68-50(36-80-60)40-19-11-6-12-20-40)72(34-48)62(78)54(42-23-15-8-16-24-42)70-56(74)38(2)64-4/h5-6,9-12,17-20,25-30,35-38,41-42,47-48,51-54,63-64H,7-8,13-16,21-24,31-34H2,1-4H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)/t37-,38-,47-,48-,51-,52-,53-,54-/m0/s1
InChIKeyQOXGZSNDQSUDGW-ZZNAZQKBSA-N
XLogP8.58
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001119.47
LogP ≤ 58.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide (CID 44633047) is 2-N,6-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)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](c5nc(-c6ccccc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)ccc3c2)C[C@H]1c1nc(-c2ccccc2)cs1)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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide?
The InChIKey is QOXGZSNDQSUDGW-ZZNAZQKBSA-N. The full InChI is InChI=1S/C62H74N10O6S2/c1-37(63-3)55(73)69-53(41-21-13-7-14-22-41)61(77)71-33-47(31-51(71)59-67-49(35-79-59)39-17-9-5-10-18-39)65-57(75)45-27-25-44-30-46(28-26-43(44)29-45)58(76)66-48-32-52(60-68-50(36-80-60)40-19-11-6-12-20-40)72(34-48)62(78)54(42-23-15-8-16-24-42)70-56(74)38(2)64-4/h5-6,9-12,17-20,25-30,35-38,41-42,47-48,51-54,63-64H,7-8,13-16,21-24,31-34H2,1-4H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)/t37-,38-,47-,48-,51-,52-,53-,54-/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-(4-phenyl-1,3-thiazol-2-yl)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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide has a molecular weight of 1119.47 g/mol, XLogP of 8.58, 18 rotatable bonds, 6 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-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]naphthalene-2,6-dicarboxamide is sourced from PubChem (CID 44633047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).