(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C48H81N15O20 — CID 10057138

IUPAC(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C48H81N15O20/c1-5-22(3)37(62-32(65)21-55-40(75)28(18-34(68)69)59-39(74)24(50)12-15-33(66)67)45(80)57-25(10-7-8-16-49)41(76)56-26(11-9-17-54-48(52)53)43(78)63-38(23(4)6-2)46(81)58-27(13-14-31(51)64)42(77)60-29(19-35(70)71)44(79)61-30(47(82)83)20-36(72)73/h22-30,37-38H,5-21,49-50H2,1-4H3,(H2,51,64)(H,55,75)(H,56,76)(H,57,80)(H,58,81)(H,59,74)(H,60,77)(H,61,79)(H,62,65)(H,63,78)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,82,83)(H4,52,53,54)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,37-,38-/m0/s1
InChIKeyLBKIQQJMMYUUOH-FLJYDKNRSA-N
MW1188.26 g/mol
LogP-6.78
Rot. Bonds43

About (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 10057138) has the molecular formula C48H81N15O20 and a molecular weight of 1188.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID10057138
Molecular FormulaC48H81N15O20
Molecular Weight1188.26 g/mol
Exact Mass1187.58
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C48H81N15O20/c1-5-22(3)37(62-32(65)21-55-40(75)28(18-34(68)69)59-39(74)24(50)12-15-33(66)67)45(80)57-25(10-7-8-16-49)41(76)56-26(11-9-17-54-48(52)53)43(78)63-38(23(4)6-2)46(81)58-27(13-14-31(51)64)42(77)60-29(19-35(70)71)44(79)61-30(47(82)83)20-36(72)73/h22-30,37-38H,5-21,49-50H2,1-4H3,(H2,51,64)(H,55,75)(H,56,76)(H,57,80)(H,58,81)(H,59,74)(H,60,77)(H,61,79)(H,62,65)(H,63,78)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,82,83)(H4,52,53,54)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,37-,38-/m0/s1
InChIKeyLBKIQQJMMYUUOH-FLJYDKNRSA-N
XLogP-6.78
TPSA607.93 Ų
H-Bond Donors19
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.26
LogP ≤ 5-6.78
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1018

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'}

Analyze (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

5-amino-2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 18244318
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18304868
(4S)-5-[[2-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 10148877
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18305894
2-[[2-[[6-amino-2-[[2-[[5-(diaminomethylideneamino)-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]acetic acid
CID 22419399
(4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S,3R)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 25141875
4-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18302894
6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18243485
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18478791
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18243477
4-amino-5-[[1-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266053
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 25085869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 10057138) is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is LBKIQQJMMYUUOH-FLJYDKNRSA-N. The full InChI is InChI=1S/C48H81N15O20/c1-5-22(3)37(62-32(65)21-55-40(75)28(18-34(68)69)59-39(74)24(50)12-15-33(66)67)45(80)57-25(10-7-8-16-49)41(76)56-26(11-9-17-54-48(52)53)43(78)63-38(23(4)6-2)46(81)58-27(13-14-31(51)64)42(77)60-29(19-35(70)71)44(79)61-30(47(82)83)20-36(72)73/h22-30,37-38H,5-21,49-50H2,1-4H3,(H2,51,64)(H,55,75)(H,56,76)(H,57,80)(H,58,81)(H,59,74)(H,60,77)(H,61,79)(H,62,65)(H,63,78)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,82,83)(H4,52,53,54)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 1188.26 g/mol, XLogP of -6.78, 43 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 10057138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).