(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

C43H47N5O5 — CID 6539346

IUPAC(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O
InChIInChI=1S/C43H47N5O5/c1-27(2)41(48-40(50)21-20-32-25-45-34-14-8-7-13-33(32)34)43(52)47-35(22-28-10-4-3-5-11-28)37(49)26-46-36(42(44)51)23-29-16-18-30(19-17-29)39-24-31-12-6-9-15-38(31)53-39/h3-19,24-25,27,35-37,41,45-46,49H,20-23,26H2,1-2H3,(H2,44,51)(H,47,52)(H,48,50)/t35-,36-,37-,41-/m0/s1
InChIKeyREWNWUGOMLIAMP-WFPGISQVSA-N
MW713.88 g/mol
LogP5.43
Rot. Bonds17

About (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide

(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (PubChem CID 6539346) has the molecular formula C43H47N5O5 and a molecular weight of 713.88 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
PubChem CID6539346
Molecular FormulaC43H47N5O5
Molecular Weight713.88 g/mol
Exact Mass713.36
IUPAC Name(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O
InChIInChI=1S/C43H47N5O5/c1-27(2)41(48-40(50)21-20-32-25-45-34-14-8-7-13-33(32)34)43(52)47-35(22-28-10-4-3-5-11-28)37(49)26-46-36(42(44)51)23-29-16-18-30(19-17-29)39-24-31-12-6-9-15-38(31)53-39/h3-19,24-25,27,35-37,41,45-46,49H,20-23,26H2,1-2H3,(H2,44,51)(H,47,52)(H,48,50)/t35-,36-,37-,41-/m0/s1
InChIKeyREWNWUGOMLIAMP-WFPGISQVSA-N
XLogP5.43
TPSA162.48 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 55.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide (CID 6539346) is (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2cc3ccccc3o2)cc1)C(N)=O.
What is the InChIKey of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
The InChIKey is REWNWUGOMLIAMP-WFPGISQVSA-N. The full InChI is InChI=1S/C43H47N5O5/c1-27(2)41(48-40(50)21-20-32-25-45-34-14-8-7-13-33(32)34)43(52)47-35(22-28-10-4-3-5-11-28)37(49)26-46-36(42(44)51)23-29-16-18-30(19-17-29)39-24-31-12-6-9-15-38(31)53-39/h3-19,24-25,27,35-37,41,45-46,49H,20-23,26H2,1-2H3,(H2,44,51)(H,47,52)(H,48,50)/t35-,36-,37-,41-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide?
(2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide has a molecular weight of 713.88 g/mol, XLogP of 5.43, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-4-[[(2S)-1-amino-3-[4-(1-benzofuran-2-yl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 6539346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).