propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate

About propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate

propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 167000153) has the molecular formula C31H37N5O7 and a molecular weight of 591.67 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name	propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID	167000153
Molecular Formula	C31H37N5O7
Molecular Weight	591.67 g/mol
Exact Mass	591.27
IUPAC Name	propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)C
InChI	InChI=1S/C31H37N5O7/c1-18(2)43-31(42)28(14-20-8-10-22(38)11-9-20)36-29(40)26(13-12-23(39)16-32)35-30(41)27(34-19(3)37)15-21-17-33-25-7-5-4-6-24(21)25/h4-11,16-18,26-28,32-33,38H,12-15H2,1-3H3,(H,34,37)(H,35,41)(H,36,40)/b32-16+/t26-,27-,28-/m0/s1
InChIKey	BXIJROWDTZMWFK-MKQRBRLOSA-N
XLogP	2.08
TPSA	190.54 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 167000153) is propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

The InChIKey is BXIJROWDTZMWFK-MKQRBRLOSA-N. The full InChI is InChI=1S/C31H37N5O7/c1-18(2)43-31(42)28(14-20-8-10-22(38)11-9-20)36-29(40)26(13-12-23(39)16-32)35-30(41)27(34-19(3)37)15-21-17-33-25-7-5-4-6-24(21)25/h4-11,16-18,26-28,32-33,38H,12-15H2,1-3H3,(H,34,37)(H,35,41)(H,36,40)/b32-16+/t26-,27-,28-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate?

propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 591.67 g/mol, XLogP of 2.08, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 167000153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).