(3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

C51H67N7O6 — CID 167356506

IUPAC(3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCCCCCCCC(=O)N[C@@H](CNc1nc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2o1)C(=O)NCCCCCC
InChIInChI=1S/C51H67N7O6/c1-3-5-7-9-10-11-18-24-46(59)54-44(49(62)52-27-19-8-6-4-2)31-53-51-57-41-26-25-36(28-45(41)64-51)50(63)58-32-39(47(60)55-42-29-37(42)34-20-14-12-15-21-34)40(33-58)48(61)56-43-30-38(43)35-22-16-13-17-23-35/h12-17,20-23,25-26,28,37-40,42-44H,3-11,18-19,24,27,29-33H2,1-2H3,(H,52,62)(H,53,57)(H,54,59)(H,55,60)(H,56,61)/t37-,38-,39-,40-,42+,43+,44+/m1/s1
InChIKeyOTHKMZWVUVNJEY-LXXCCNENSA-N
MW874.14 g/mol
LogP7.59
Rot. Bonds25

About (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide

(3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (PubChem CID 167356506) has the molecular formula C51H67N7O6 and a molecular weight of 874.14 g/mol. Its IUPAC name is (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
PubChem CID167356506
Molecular FormulaC51H67N7O6
Molecular Weight874.14 g/mol
Exact Mass873.52
IUPAC Name(3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
SMILESCCCCCCCCCC(=O)N[C@@H](CNc1nc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2o1)C(=O)NCCCCCC
InChIInChI=1S/C51H67N7O6/c1-3-5-7-9-10-11-18-24-46(59)54-44(49(62)52-27-19-8-6-4-2)31-53-51-57-41-26-25-36(28-45(41)64-51)50(63)58-32-39(47(60)55-42-29-37(42)34-20-14-12-15-21-34)40(33-58)48(61)56-43-30-38(43)35-22-16-13-17-23-35/h12-17,20-23,25-26,28,37-40,42-44H,3-11,18-19,24,27,29-33H2,1-2H3,(H,52,62)(H,53,57)(H,54,59)(H,55,60)(H,56,61)/t37-,38-,39-,40-,42+,43+,44+/m1/s1
InChIKeyOTHKMZWVUVNJEY-LXXCCNENSA-N
XLogP7.59
TPSA174.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.14
LogP ≤ 57.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide with MolForge

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Related Compounds

(3S,4S)-1-[4-[[(2R)-2-(heptanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356667
(3S,4S)-1-[4-[[(2S)-2-(nonanoylamino)-3-(octylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356892
(3S,4S)-1-[4-[[(2S)-3-(butylamino)-2-(heptanoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356710
(3S,4S)-1-[4-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]carbamoylamino]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357065
(3S,4S)-1-[4-[[(2R)-4-(heptanoylamino)-1-(hexylamino)-1-oxobutan-2-yl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356708
(3S,4S)-1-[4-[[(2S)-3-(hexylamino)-2-(octylcarbamoylamino)-3-oxopropyl]carbamoyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356475
(3S,4S)-1-[[4-[[(2R)-3-(heptanoylamino)-1-(hexylamino)-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167434617
3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3S)-3-(tetradecylcarbamoyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 154586656
(3S)-1-[4-[(3S,4S)-3-methoxy-4-(pentadecanoylamino)pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167356867
formic acid;(3S,4S)-1-[4-[(3R)-3-(hexylcarbamoyl)-4-octylpiperazine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 175870103
(3S,4S)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]-1-[4-[(3R)-3-(tridecylcarbamoylamino)piperidine-1-carbonyl]benzoyl]pyrrolidine-3,4-dicarboxamide
CID 167526131
(3S,4S)-1-[4-[[(3R)-4-methyl-3-(tetradecylcarbamoyl)piperazin-1-yl]methyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 168862308

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The IUPAC name of (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide (CID 167356506) is (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide.
What is the SMILES notation for (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The canonical SMILES for (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is CCCCCCCCCC(=O)N[C@@H](CNc1nc2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2o1)C(=O)NCCCCCC.
What is the InChIKey of (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
The InChIKey is OTHKMZWVUVNJEY-LXXCCNENSA-N. The full InChI is InChI=1S/C51H67N7O6/c1-3-5-7-9-10-11-18-24-46(59)54-44(49(62)52-27-19-8-6-4-2)31-53-51-57-41-26-25-36(28-45(41)64-51)50(63)58-32-39(47(60)55-42-29-37(42)34-20-14-12-15-21-34)40(33-58)48(61)56-43-30-38(43)35-22-16-13-17-23-35/h12-17,20-23,25-26,28,37-40,42-44H,3-11,18-19,24,27,29-33H2,1-2H3,(H,52,62)(H,53,57)(H,54,59)(H,55,60)(H,56,61)/t37-,38-,39-,40-,42+,43+,44+/m1/s1.
What are the key properties of (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide?
(3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide has a molecular weight of 874.14 g/mol, XLogP of 7.59, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[[(2S)-2-(decanoylamino)-3-(hexylamino)-3-oxopropyl]amino]-1,3-benzoxazole-6-carbonyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide is sourced from PubChem (CID 167356506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).