(2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide

C54H67FN10O7 — CID 155179513

IUPAC(2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1c1cc(CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)CCc2ccccc2)c2[nH]ccc2c1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C54H67FN10O7/c1-4-39-15-8-9-24-65(39)48(69)30-44(53(71)58-32(2)51-62-42-17-12-16-41(55)50(42)63-51)61-46(67)28-37-27-40(37)36-25-35-20-21-56-49(35)38(26-36)31-57-52(70)33(3)59-54(72)43(29-47(68)64-22-10-11-23-64)60-45(66)19-18-34-13-6-5-7-14-34/h5-7,12-14,16-17,20-21,25-26,32-33,37,39-40,43-44,56H,4,8-11,15,18-19,22-24,27-31H2,1-3H3,(H,57,70)(H,58,71)(H,59,72)(H,60,66)(H,61,67)(H,62,63)/t32-,33-,37?,39-,40?,43-,44-/m0/s1
InChIKeyZRSXPFHEBJYQHS-CMLPEDPNSA-N
MW987.19 g/mol
LogP5.47
Rot. Bonds21

About (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide

(2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide (PubChem CID 155179513) has the molecular formula C54H67FN10O7 and a molecular weight of 987.19 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide
PubChem CID155179513
Molecular FormulaC54H67FN10O7
Molecular Weight987.19 g/mol
Exact Mass986.52
IUPAC Name(2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1c1cc(CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)CCc2ccccc2)c2[nH]ccc2c1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1
InChIInChI=1S/C54H67FN10O7/c1-4-39-15-8-9-24-65(39)48(69)30-44(53(71)58-32(2)51-62-42-17-12-16-41(55)50(42)63-51)61-46(67)28-37-27-40(37)36-25-35-20-21-56-49(35)38(26-36)31-57-52(70)33(3)59-54(72)43(29-47(68)64-22-10-11-23-64)60-45(66)19-18-34-13-6-5-7-14-34/h5-7,12-14,16-17,20-21,25-26,32-33,37,39-40,43-44,56H,4,8-11,15,18-19,22-24,27-31H2,1-3H3,(H,57,70)(H,58,71)(H,59,72)(H,60,66)(H,61,67)(H,62,63)/t32-,33-,37?,39-,40?,43-,44-/m0/s1
InChIKeyZRSXPFHEBJYQHS-CMLPEDPNSA-N
XLogP5.47
TPSA230.59 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.19
LogP ≤ 55.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide with MolForge

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Related Compounds

2-[(2-cyclopropylacetyl)amino]-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 155164556
[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]carbamic acid
CID 138545215
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 138545307
N-[4-(2-ethylpiperidin-1-yl)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545254
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]morpholine-4-carboxamide
CID 138545247
N-[4-[(2S)-2-ethylpiperidin-1-yl]-1-[1-(4-fluoro-1H-benzimidazol-2-yl)ethylamino]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-2-carboxamide
CID 155164597
2-amino-4-(2-ethylpiperidin-1-yl)-N-[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545025
N-[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
CID 138545179
2-(1,3-benzoxazol-2-ylamino)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]-4-oxobutanamide
CID 138545143
1-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 155622347
2-cyclopropyl-N-[(3S,6R)-1-[(2S)-2-ethylpiperidin-1-yl]-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]acetamide
CID 158215330
N-[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-methyl-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]piperidine-1-carboxamide
CID 162292394

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide (CID 155179513) is (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CC1CC1c1cc(CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)CCc2ccccc2)c2[nH]ccc2c1)C(=O)N[C@@H](C)c1nc2c(F)cccc2[nH]1.
What is the InChIKey of (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
The InChIKey is ZRSXPFHEBJYQHS-CMLPEDPNSA-N. The full InChI is InChI=1S/C54H67FN10O7/c1-4-39-15-8-9-24-65(39)48(69)30-44(53(71)58-32(2)51-62-42-17-12-16-41(55)50(42)63-51)61-46(67)28-37-27-40(37)36-25-35-20-21-56-49(35)38(26-36)31-57-52(70)33(3)59-54(72)43(29-47(68)64-22-10-11-23-64)60-45(66)19-18-34-13-6-5-7-14-34/h5-7,12-14,16-17,20-21,25-26,32-33,37,39-40,43-44,56H,4,8-11,15,18-19,22-24,27-31H2,1-3H3,(H,57,70)(H,58,71)(H,59,72)(H,60,66)(H,61,67)(H,62,63)/t32-,33-,37?,39-,40?,43-,44-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide?
(2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide has a molecular weight of 987.19 g/mol, XLogP of 5.47, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[5-[2-[2-[[(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]cyclopropyl]-1H-indol-7-yl]methylamino]-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)-4-pyrrolidin-1-ylbutanamide is sourced from PubChem (CID 155179513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).