(4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 177385654) has the molecular formula C68H101N23O24S and a molecular weight of 1656.76 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID	177385654
Molecular Formula	C68H101N23O24S
Molecular Weight	1656.76 g/mol
Exact Mass	1655.71
IUPAC Name	(4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChI	InChI=1S/C68H101N23O24S/c1-32(57(106)88-42(56(70)105)23-35-10-14-37(94)15-11-35)81-61(110)40(8-5-21-76-68(73)74)86-62(111)43(24-36-12-16-38(95)17-13-36)89-65(114)55(33(2)92)90-63(112)45(26-54(103)104)85-52(100)30-79-58(107)39(7-4-20-75-67(71)72)87-64(113)47-9-6-22-91(47)66(115)41(18-19-53(101)102)83-51(99)29-80-59(108)44(25-48(69)96)84-50(98)28-77-49(97)27-78-60(109)46(31-116)82-34(3)93/h10-17,32-33,39-47,55,92,94-95,116H,4-9,18-31H2,1-3H3,(H2,69,96)(H2,70,105)(H,77,97)(H,78,109)(H,79,107)(H,80,108)(H,81,110)(H,82,93)(H,83,99)(H,84,98)(H,85,100)(H,86,111)(H,87,113)(H,88,106)(H,89,114)(H,90,112)(H,101,102)(H,103,104)(H4,71,72,75)(H4,73,74,76)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1
InChIKey	NXEFDPOKZQPVOO-YYFTVZTFSA-N
XLogP	-11.24
TPSA	772.98 Å²
H-Bond Donors	28
H-Bond Acceptors	25
Rotatable Bonds	50
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.76
LogP ≤ 5	-11.24
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 177385654) is (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is NXEFDPOKZQPVOO-YYFTVZTFSA-N. The full InChI is InChI=1S/C68H101N23O24S/c1-32(57(106)88-42(56(70)105)23-35-10-14-37(94)15-11-35)81-61(110)40(8-5-21-76-68(73)74)86-62(111)43(24-36-12-16-38(95)17-13-36)89-65(114)55(33(2)92)90-63(112)45(26-54(103)104)85-52(100)30-79-58(107)39(7-4-20-75-67(71)72)87-64(113)47-9-6-22-91(47)66(115)41(18-19-53(101)102)83-51(99)29-80-59(108)44(25-48(69)96)84-50(98)28-77-49(97)27-78-60(109)46(31-116)82-34(3)93/h10-17,32-33,39-47,55,92,94-95,116H,4-9,18-31H2,1-3H3,(H2,69,96)(H2,70,105)(H,77,97)(H,78,109)(H,79,107)(H,80,108)(H,81,110)(H,82,93)(H,83,99)(H,84,98)(H,85,100)(H,86,111)(H,87,113)(H,88,106)(H,89,114)(H,90,112)(H,101,102)(H,103,104)(H4,71,72,75)(H4,73,74,76)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-[[2-[[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]acetyl]amino]-5-[(2S)-2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 177385654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).