1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C62H72N10O6S2 — CID 44633506

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccc6ccccc6c5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccc3ccccc3c2)cs1)C(C)(C)C
InChIInChI=1S/C62H72N10O6S2/c1-35(63-9)53(73)69-51(61(3,4)5)59(77)71-31-45(29-49(71)57-67-47(33-79-57)43-25-19-37-15-11-13-17-41(37)27-43)65-55(75)39-21-23-40(24-22-39)56(76)66-46-30-50(72(32-46)60(78)52(62(6,7)8)70-54(74)36(2)64-10)58-68-48(34-80-58)44-26-20-38-16-12-14-18-42(38)28-44/h11-28,33-36,45-46,49-52,63-64H,29-32H2,1-10H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)/t35-,36-,45-,46-,49-,50-,51+,52+/m0/s1
InChIKeyQSJLXAKDYVZRAG-HKLVCAGOSA-N
MW1117.46 g/mol
LogP8.66
Rot. Bonds16

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44633506) has the molecular formula C62H72N10O6S2 and a molecular weight of 1117.46 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44633506
Molecular FormulaC62H72N10O6S2
Molecular Weight1117.46 g/mol
Exact Mass1116.51
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccc6ccccc6c5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccc3ccccc3c2)cs1)C(C)(C)C
InChIInChI=1S/C62H72N10O6S2/c1-35(63-9)53(73)69-51(61(3,4)5)59(77)71-31-45(29-49(71)57-67-47(33-79-57)43-25-19-37-15-11-13-17-41(37)27-43)65-55(75)39-21-23-40(24-22-39)56(76)66-46-30-50(72(32-46)60(78)52(62(6,7)8)70-54(74)36(2)64-10)58-68-48(34-80-58)44-26-20-38-16-12-14-18-42(38)28-44/h11-28,33-36,45-46,49-52,63-64H,29-32H2,1-10H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)/t35-,36-,45-,46-,49-,50-,51+,52+/m0/s1
InChIKeyQSJLXAKDYVZRAG-HKLVCAGOSA-N
XLogP8.66
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.46
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44633506) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc(-c5ccc6ccccc6c5)cs4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)C[C@H]1c1nc(-c2ccc3ccccc3c2)cs1)C(C)(C)C.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is QSJLXAKDYVZRAG-HKLVCAGOSA-N. The full InChI is InChI=1S/C62H72N10O6S2/c1-35(63-9)53(73)69-51(61(3,4)5)59(77)71-31-45(29-49(71)57-67-47(33-79-57)43-25-19-37-15-11-13-17-41(37)27-43)65-55(75)39-21-23-40(24-22-39)56(76)66-46-30-50(72(32-46)60(78)52(62(6,7)8)70-54(74)36(2)64-10)58-68-48(34-80-58)44-26-20-38-16-12-14-18-42(38)28-44/h11-28,33-36,45-46,49-52,63-64H,29-32H2,1-10H3,(H,65,75)(H,66,76)(H,69,73)(H,70,74)/t35-,36-,45-,46-,49-,50-,51+,52+/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1117.46 g/mol, XLogP of 8.66, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44633506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).