Trp-Trp-Ile

Name: Trp-Trp-Ile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₃₃N₅O₄ — CID 145458513

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid

SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O

InChIInChI=1S/C28H33N5O4/c1-3-16(2)25(28(36)37)33-27(35)24(13-18-15-31-23-11-7-5-9-20(18)23)32-26(34)21(29)12-17-14-30-22-10-6-4-8-19(17)22/h4-11,14-16,21,24-25,30-31H,3,12-13,29H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t16-,21-,24-,25-/m0/s1

InChIKeyVRTMYQGKPQZAPO-SBCJRHGPSA-N

MW503.60 g/mol

LogP2.86

Rot. Bonds11

About Trp-Trp-Ile

Trp-Trp-Ile (PubChem CID 145458513) has the molecular formula C₂₈H₃₃N₅O₄ and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name	Trp-Trp-Ile
PubChem CID	145458513
Molecular Formula	C₂₈H₃₃N₅O₄
Molecular Weight	503.60 g/mol
Exact Mass	503.25
IUPAC Name	(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChI	InChI=1S/C28H33N5O4/c1-3-16(2)25(28(36)37)33-27(35)24(13-18-15-31-23-11-7-5-9-20(18)23)32-26(34)21(29)12-17-14-30-22-10-6-4-8-19(17)22/h4-11,14-16,21,24-25,30-31H,3,12-13,29H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t16-,21-,24-,25-/m0/s1
InChIKey	VRTMYQGKPQZAPO-SBCJRHGPSA-N
XLogP	2.86
TPSA	153.10 Å²
H-Bond Donors	6
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Trp-Trp-Ile?

The IUPAC name of Trp-Trp-Ile (CID 145458513) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for Trp-Trp-Ile?

The canonical SMILES for Trp-Trp-Ile is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of Trp-Trp-Ile?

The InChIKey is VRTMYQGKPQZAPO-SBCJRHGPSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-3-16(2)25(28(36)37)33-27(35)24(13-18-15-31-23-11-7-5-9-20(18)23)32-26(34)21(29)12-17-14-30-22-10-6-4-8-19(17)22/h4-11,14-16,21,24-25,30-31H,3,12-13,29H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t16-,21-,24-,25-/m0/s1.

What are the key properties of Trp-Trp-Ile?

Trp-Trp-Ile has a molecular weight of 503.60 g/mol, XLogP of 2.86, 11 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Trp-Trp-Ile is sourced from PubChem (CID 145458513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 145458513 — identifiers, structure, computed properties (public domain)

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