(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide

C37H39N5O4 — CID 16735235

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C37H39N5O4/c1-25(41-36(44)32(38)20-26-16-18-30(19-17-26)46-24-28-12-6-3-7-13-28)35(43)42-34(37(45)40-22-27-10-4-2-5-11-27)21-29-23-39-33-15-9-8-14-31(29)33/h2-19,23,25,32,34,39H,20-22,24,38H2,1H3,(H,40,45)(H,41,44)(H,42,43)/t25-,32-,34-/m0/s1
InChIKeyORVOOWMQMYEAKE-KOCZBTFPSA-N
MW617.75 g/mol
LogP4.17
Rot. Bonds14

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide (PubChem CID 16735235) has the molecular formula C37H39N5O4 and a molecular weight of 617.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide
PubChem CID16735235
Molecular FormulaC37H39N5O4
Molecular Weight617.75 g/mol
Exact Mass617.30
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C37H39N5O4/c1-25(41-36(44)32(38)20-26-16-18-30(19-17-26)46-24-28-12-6-3-7-13-28)35(43)42-34(37(45)40-22-27-10-4-2-5-11-27)21-29-23-39-33-15-9-8-14-31(29)33/h2-19,23,25,32,34,39H,20-22,24,38H2,1H3,(H,40,45)(H,41,44)(H,42,43)/t25-,32-,34-/m0/s1
InChIKeyORVOOWMQMYEAKE-KOCZBTFPSA-N
XLogP4.17
TPSA138.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide (CID 16735235) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide is C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is ORVOOWMQMYEAKE-KOCZBTFPSA-N. The full InChI is InChI=1S/C37H39N5O4/c1-25(41-36(44)32(38)20-26-16-18-30(19-17-26)46-24-28-12-6-3-7-13-28)35(43)42-34(37(45)40-22-27-10-4-2-5-11-27)21-29-23-39-33-15-9-8-14-31(29)33/h2-19,23,25,32,34,39H,20-22,24,38H2,1H3,(H,40,45)(H,41,44)(H,42,43)/t25-,32-,34-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 617.75 g/mol, XLogP of 4.17, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 16735235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).