(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide

C52H64N6O6 — CID 166611765

IUPAC(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C52H64N6O6/c1-33(2)47(57-45(59)27-15-21-37-31-53-41-25-13-11-23-39(37)41)51(63)55-43(29-35-17-7-5-8-18-35)49(61)50(62)44(30-36-19-9-6-10-20-36)56-52(64)48(34(3)4)58-46(60)28-16-22-38-32-54-42-26-14-12-24-40(38)42/h5-14,17-20,23-26,31-34,43-44,47-50,53-54,61-62H,15-16,21-22,27-30H2,1-4H3,(H,55,63)(H,56,64)(H,57,59)(H,58,60)/t43-,44-,47-,48-,49+,50+/m0/s1
InChIKeyFGKUBWQEZWKSDN-OTVVSGHTSA-N
MW869.12 g/mol
LogP6.45
Rot. Bonds23

About (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide

(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide (PubChem CID 166611765) has the molecular formula C52H64N6O6 and a molecular weight of 869.12 g/mol. Its IUPAC name is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide
PubChem CID166611765
Molecular FormulaC52H64N6O6
Molecular Weight869.12 g/mol
Exact Mass868.49
IUPAC Name(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)C(C)C
InChIInChI=1S/C52H64N6O6/c1-33(2)47(57-45(59)27-15-21-37-31-53-41-25-13-11-23-39(37)41)51(63)55-43(29-35-17-7-5-8-18-35)49(61)50(62)44(30-36-19-9-6-10-20-36)56-52(64)48(34(3)4)58-46(60)28-16-22-38-32-54-42-26-14-12-24-40(38)42/h5-14,17-20,23-26,31-34,43-44,47-50,53-54,61-62H,15-16,21-22,27-30H2,1-4H3,(H,55,63)(H,56,64)(H,57,59)(H,58,60)/t43-,44-,47-,48-,49+,50+/m0/s1
InChIKeyFGKUBWQEZWKSDN-OTVVSGHTSA-N
XLogP6.45
TPSA188.44 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 56.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide (CID 166611765) is (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCCc1c[nH]c2ccccc12)C(C)C.
What is the InChIKey of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide?
The InChIKey is FGKUBWQEZWKSDN-OTVVSGHTSA-N. The full InChI is InChI=1S/C52H64N6O6/c1-33(2)47(57-45(59)27-15-21-37-31-53-41-25-13-11-23-39(37)41)51(63)55-43(29-35-17-7-5-8-18-35)49(61)50(62)44(30-36-19-9-6-10-20-36)56-52(64)48(34(3)4)58-46(60)28-16-22-38-32-54-42-26-14-12-24-40(38)42/h5-14,17-20,23-26,31-34,43-44,47-50,53-54,61-62H,15-16,21-22,27-30H2,1-4H3,(H,55,63)(H,56,64)(H,57,59)(H,58,60)/t43-,44-,47-,48-,49+,50+/m0/s1.
What are the key properties of (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide?
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide has a molecular weight of 869.12 g/mol, XLogP of 6.45, 23 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[4-(1H-indol-3-yl)butanoylamino]-3-methylbutanamide is sourced from PubChem (CID 166611765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).