(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C49H81N13O12 — CID 91666347

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C49H81N13O12/c1-25(2)20-34(46(70)60-39(26(3)4)47(71)61-40(27(5)6)49(73)74)57-45(69)36(22-37(53)64)58-44(68)33(17-11-13-19-51)56-38(65)24-55-43(67)35(21-29-23-54-32-16-9-8-14-30(29)32)59-48(72)41(28(7)63)62-42(66)31(52)15-10-12-18-50/h8-9,14,16,23,25-28,31,33-36,39-41,54,63H,10-13,15,17-22,24,50-52H2,1-7H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,69)(H,58,68)(H,59,72)(H,60,70)(H,61,71)(H,62,66)(H,73,74)/t28?,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1
InChIKeyMMZJKNVOVNOENQ-FUXXCHOISA-N
MW1044.27 g/mol
LogP-2.50
Rot. Bonds34

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 91666347) has the molecular formula C49H81N13O12 and a molecular weight of 1044.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
PubChem CID91666347
Molecular FormulaC49H81N13O12
Molecular Weight1044.27 g/mol
Exact Mass1043.61
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C49H81N13O12/c1-25(2)20-34(46(70)60-39(26(3)4)47(71)61-40(27(5)6)49(73)74)57-45(69)36(22-37(53)64)58-44(68)33(17-11-13-19-51)56-38(65)24-55-43(67)35(21-29-23-54-32-16-9-8-14-30(29)32)59-48(72)41(28(7)63)62-42(66)31(52)15-10-12-18-50/h8-9,14,16,23,25-28,31,33-36,39-41,54,63H,10-13,15,17-22,24,50-52H2,1-7H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,69)(H,58,68)(H,59,72)(H,60,70)(H,61,71)(H,62,66)(H,73,74)/t28?,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1
InChIKeyMMZJKNVOVNOENQ-FUXXCHOISA-N
XLogP-2.50
TPSA427.27 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.27
LogP ≤ 5-2.50
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 91666344
(4S)-5-[[2-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 175779694
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10148896
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 18309002
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18309185
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18306620
2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19943082
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18309432
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanediamide
CID 25083390
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 46195310
(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 10103085
(2S,3S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 168679823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 91666347) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is MMZJKNVOVNOENQ-FUXXCHOISA-N. The full InChI is InChI=1S/C49H81N13O12/c1-25(2)20-34(46(70)60-39(26(3)4)47(71)61-40(27(5)6)49(73)74)57-45(69)36(22-37(53)64)58-44(68)33(17-11-13-19-51)56-38(65)24-55-43(67)35(21-29-23-54-32-16-9-8-14-30(29)32)59-48(72)41(28(7)63)62-42(66)31(52)15-10-12-18-50/h8-9,14,16,23,25-28,31,33-36,39-41,54,63H,10-13,15,17-22,24,50-52H2,1-7H3,(H2,53,64)(H,55,67)(H,56,65)(H,57,69)(H,58,68)(H,59,72)(H,60,70)(H,61,71)(H,62,66)(H,73,74)/t28?,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1044.27 g/mol, XLogP of -2.50, 34 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91666347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).