(4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid

(4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (PubChem CID 10129731) has the molecular formula C44H63N9O14 and a molecular weight of 942.04 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name	(4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
PubChem CID	10129731
Molecular Formula	C44H63N9O14
Molecular Weight	942.04 g/mol
Exact Mass	941.45
IUPAC Name	(4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
SMILES	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)O
InChI	InChI=1S/C44H63N9O14/c1-23(41(63)51-19-5-9-31(51)37(59)47-24(2)44(66)67)46-40(62)35(25(3)54)50-39(61)33-11-7-21-53(33)43(65)30(22-26-12-14-27(55)15-13-26)49-36(58)28(16-17-34(56)57)48-38(60)32-10-6-20-52(32)42(64)29-8-4-18-45-29/h12-15,23-25,28-33,35,45,54-55H,4-11,16-22H2,1-3H3,(H,46,62)(H,47,59)(H,48,60)(H,49,58)(H,50,61)(H,56,57)(H,66,67)/t23-,24-,25+,28-,29-,30-,31-,32-,33-,35-/m0/s1
InChIKey	NPXDVUOYARLFKP-CDBIWNNISA-N
XLogP	-2.55
TPSA	333.52 Å²
H-Bond Donors	10
H-Bond Acceptors	13
Rotatable Bonds	20
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.04
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Analyze (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid (CID 10129731) is (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

The InChIKey is NPXDVUOYARLFKP-CDBIWNNISA-N. The full InChI is InChI=1S/C44H63N9O14/c1-23(41(63)51-19-5-9-31(51)37(59)47-24(2)44(66)67)46-40(62)35(25(3)54)50-39(61)33-11-7-21-53(33)43(65)30(22-26-12-14-27(55)15-13-26)49-36(58)28(16-17-34(56)57)48-38(60)32-10-6-20-52(32)42(64)29-8-4-18-45-29/h12-15,23-25,28-33,35,45,54-55H,4-11,16-22H2,1-3H3,(H,46,62)(H,47,59)(H,48,60)(H,49,58)(H,50,61)(H,56,57)(H,66,67)/t23-,24-,25+,28-,29-,30-,31-,32-,33-,35-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid?

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 10129731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).