(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 44571046) has the molecular formula C74H93N17O16 and a molecular weight of 1476.66 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
PubChem CID	44571046
Molecular Formula	C74H93N17O16
Molecular Weight	1476.66 g/mol
Exact Mass	1475.70
IUPAC Name	(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
SMILES	CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChI	InChI=1S/C74H93N17O16/c1-4-40(2)64(73(106)88-54(29-42-17-6-5-7-18-42)67(100)84-53(65(77)98)34-63(96)97)90-62(95)38-81-72(105)60-26-16-28-91(60)74(107)58(32-45-37-80-51-24-13-10-21-48(45)51)89-69(102)56(31-44-36-79-50-23-12-9-20-47(44)50)85-66(99)52(25-14-15-27-75)83-68(101)55(30-43-35-78-49-22-11-8-19-46(43)49)86-70(103)57(33-61(76)94)87-71(104)59(39-92)82-41(3)93/h5-13,17-24,35-37,40,52-60,64,78-80,92H,4,14-16,25-34,38-39,75H2,1-3H3,(H2,76,94)(H2,77,98)(H,81,105)(H,82,93)(H,83,101)(H,84,100)(H,85,99)(H,86,103)(H,87,104)(H,88,106)(H,89,102)(H,90,95)(H,96,97)/t40-,52-,53-,54-,55-,56-,57+,58-,59-,60-,64-/m0/s1
InChIKey	ZQTVSCKATBVADT-YWXINYCMSA-N
XLogP	-1.11
TPSA	528.41 Å²
H-Bond Donors	18
H-Bond Acceptors	16
Rotatable Bonds	40
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.66
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid (CID 44571046) is (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?

The InChIKey is ZQTVSCKATBVADT-YWXINYCMSA-N. The full InChI is InChI=1S/C74H93N17O16/c1-4-40(2)64(73(106)88-54(29-42-17-6-5-7-18-42)67(100)84-53(65(77)98)34-63(96)97)90-62(95)38-81-72(105)60-26-16-28-91(60)74(107)58(32-45-37-80-51-24-13-10-21-48(45)51)89-69(102)56(31-44-36-79-50-23-12-9-20-47(44)50)85-66(99)52(25-14-15-27-75)83-68(101)55(30-43-35-78-49-22-11-8-19-46(43)49)86-70(103)57(33-61(76)94)87-71(104)59(39-92)82-41(3)93/h5-13,17-24,35-37,40,52-60,64,78-80,92H,4,14-16,25-34,38-39,75H2,1-3H3,(H2,76,94)(H2,77,98)(H,81,105)(H,82,93)(H,83,101)(H,84,100)(H,85,99)(H,86,103)(H,87,104)(H,88,106)(H,89,102)(H,90,95)(H,96,97)/t40-,52-,53-,54-,55-,56-,57+,58-,59-,60-,64-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid?

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 44571046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).