(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid

Name: (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C44H73N11O14S — CID 89349570

IUPAC(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid

SMILESCSCC[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O

InChIInChI=1S/C44H73N11O14S/c1-23(2)19-31(36(46)61)52-38(63)29(10-8-17-48-44(47)69)51-41(66)32(20-26-11-13-27(58)14-12-26)53-39(64)28(9-6-7-16-45)50-42(67)33(21-34(59)60)54-43(68)35(25(4)57)55-40(65)30(15-18-70-5)49-37(62)24(3)22-56/h11-14,23-25,28-33,35,56-58H,6-10,15-22,45H2,1-5H3,(H2,46,61)(H,49,62)(H,50,67)(H,51,66)(H,52,63)(H,53,64)(H,54,68)(H,55,65)(H,59,60)(H3,47,48,69)/t24-,25+,28-,29-,30-,31-,32-,33-,35-/m0/s1

InChIKeyIWWHZLZIMQHFMT-IZKVMUIMSA-N

MW1012.20 g/mol

LogP-3.33

Rot. Bonds34

About (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 89349570) has the molecular formula C44H73N11O14S and a molecular weight of 1012.20 g/mol. Its IUPAC name is (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name	(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
PubChem CID	89349570
Molecular Formula	C44H73N11O14S
Molecular Weight	1012.20 g/mol
Exact Mass	1011.51
IUPAC Name	(3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid
SMILES	CSCC[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChI	InChI=1S/C44H73N11O14S/c1-23(2)19-31(36(46)61)52-38(63)29(10-8-17-48-44(47)69)51-41(66)32(20-26-11-13-27(58)14-12-26)53-39(64)28(9-6-7-16-45)50-42(67)33(21-34(59)60)54-43(68)35(25(4)57)55-40(65)30(15-18-70-5)49-37(62)24(3)22-56/h11-14,23-25,28-33,35,56-58H,6-10,15-22,45H2,1-5H3,(H2,46,61)(H,49,62)(H,50,67)(H,51,66)(H,52,63)(H,53,64)(H,54,68)(H,55,65)(H,59,60)(H3,47,48,69)/t24-,25+,28-,29-,30-,31-,32-,33-,35-/m0/s1
InChIKey	IWWHZLZIMQHFMT-IZKVMUIMSA-N
XLogP	-3.33
TPSA	425.92 Å²
H-Bond Donors	15
H-Bond Acceptors	15
Rotatable Bonds	34
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.20
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid (CID 89349570) is (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](C)CO)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O.

What is the InChIKey of (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

The InChIKey is IWWHZLZIMQHFMT-IZKVMUIMSA-N. The full InChI is InChI=1S/C44H73N11O14S/c1-23(2)19-31(36(46)61)52-38(63)29(10-8-17-48-44(47)69)51-41(66)32(20-26-11-13-27(58)14-12-26)53-39(64)28(9-6-7-16-45)50-42(67)33(21-34(59)60)54-43(68)35(25(4)57)55-40(65)30(15-18-70-5)49-37(62)24(3)22-56/h11-14,23-25,28-33,35,56-58H,6-10,15-22,45H2,1-5H3,(H2,46,61)(H,49,62)(H,50,67)(H,51,66)(H,52,63)(H,53,64)(H,54,68)(H,55,65)(H,59,60)(H3,47,48,69)/t24-,25+,28-,29-,30-,31-,32-,33-,35-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid?

Where does this data come from?

All data for (3S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89349570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).