(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid

Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C50H83N13O14S — CID 51348919

IUPAC(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid

SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O

InChIInChI=1S/C50H83N13O14S/c1-28(2)23-35(45(71)59-36(24-30-13-6-5-7-14-30)46(72)57-33(18-22-78-4)43(69)55-26-40(67)56-34(50(76)77)16-9-11-20-52)60-47(73)38-17-12-21-63(38)49(75)37(27-64)61-44(70)32(15-8-10-19-51)58-48(74)41(29(3)65)62-42(68)31(53)25-39(54)66/h5-7,13-14,28-29,31-38,41,64-65H,8-12,15-27,51-53H2,1-4H3,(H2,54,66)(H,55,69)(H,56,67)(H,57,72)(H,58,74)(H,59,71)(H,60,73)(H,61,70)(H,62,68)(H,76,77)/t29-,31+,32+,33+,34+,35+,36+,37+,38+,41+/m1/s1

InChIKeyJSGYGRLUAWWDIT-UYHGXEHNSA-N

MW1122.36 g/mol

LogP-4.55

Rot. Bonds37

About (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 51348919) has the molecular formula C50H83N13O14S and a molecular weight of 1122.36 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name	(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
PubChem CID	51348919
Molecular Formula	C50H83N13O14S
Molecular Weight	1122.36 g/mol
Exact Mass	1121.59
IUPAC Name	(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
SMILES	CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChI	InChI=1S/C50H83N13O14S/c1-28(2)23-35(45(71)59-36(24-30-13-6-5-7-14-30)46(72)57-33(18-22-78-4)43(69)55-26-40(67)56-34(50(76)77)16-9-11-20-52)60-47(73)38-17-12-21-63(38)49(75)37(27-64)61-44(70)32(15-8-10-19-51)58-48(74)41(29(3)65)62-42(68)31(53)25-39(54)66/h5-7,13-14,28-29,31-38,41,64-65H,8-12,15-27,51-53H2,1-4H3,(H2,54,66)(H,55,69)(H,56,67)(H,57,72)(H,58,74)(H,59,71)(H,60,73)(H,61,70)(H,62,68)(H,76,77)/t29-,31+,32+,33+,34+,35+,36+,37+,38+,41+/m1/s1
InChIKey	JSGYGRLUAWWDIT-UYHGXEHNSA-N
XLogP	-4.55
TPSA	452.02 Å²
H-Bond Donors	15
H-Bond Acceptors	17
Rotatable Bonds	37
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.36
LogP ≤ 5	-4.55
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid (CID 51348919) is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is JSGYGRLUAWWDIT-UYHGXEHNSA-N. The full InChI is InChI=1S/C50H83N13O14S/c1-28(2)23-35(45(71)59-36(24-30-13-6-5-7-14-30)46(72)57-33(18-22-78-4)43(69)55-26-40(67)56-34(50(76)77)16-9-11-20-52)60-47(73)38-17-12-21-63(38)49(75)37(27-64)61-44(70)32(15-8-10-19-51)58-48(74)41(29(3)65)62-42(68)31(53)25-39(54)66/h5-7,13-14,28-29,31-38,41,64-65H,8-12,15-27,51-53H2,1-4H3,(H2,54,66)(H,55,69)(H,56,67)(H,57,72)(H,58,74)(H,59,71)(H,60,73)(H,61,70)(H,62,68)(H,76,77)/t29-,31+,32+,33+,34+,35+,36+,37+,38+,41+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 51348919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).