(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C40H70N12O14 — CID 45278695

IUPAC(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C40H70N12O14/c1-8-20(6)32(39(64)45-21(7)33(58)47-23(10-13-28(43)55)35(60)51-31(19(4)5)40(65)66)52-36(61)24(11-14-29(44)56)49-38(63)26(17-53)50-34(59)22(9-12-27(42)54)48-37(62)25(15-18(2)3)46-30(57)16-41/h18-26,31-32,53H,8-17,41H2,1-7H3,(H2,42,54)(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,58)(H,48,62)(H,49,63)(H,50,59)(H,51,60)(H,52,61)(H,65,66)/t20-,21-,22-,23-,24-,25-,26-,31-,32-/m0/s1
InChIKeyFDAPFPQDPSCTIQ-ZUDSCCCBSA-N
MW943.07 g/mol
LogP-5.53
Rot. Bonds32

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 45278695) has the molecular formula C40H70N12O14 and a molecular weight of 943.07 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
PubChem CID45278695
Molecular FormulaC40H70N12O14
Molecular Weight943.07 g/mol
Exact Mass942.51
IUPAC Name(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C40H70N12O14/c1-8-20(6)32(39(64)45-21(7)33(58)47-23(10-13-28(43)55)35(60)51-31(19(4)5)40(65)66)52-36(61)24(11-14-29(44)56)49-38(63)26(17-53)50-34(59)22(9-12-27(42)54)48-37(62)25(15-18(2)3)46-30(57)16-41/h18-26,31-32,53H,8-17,41H2,1-7H3,(H2,42,54)(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,58)(H,48,62)(H,49,63)(H,50,59)(H,51,60)(H,52,61)(H,65,66)/t20-,21-,22-,23-,24-,25-,26-,31-,32-/m0/s1
InChIKeyFDAPFPQDPSCTIQ-ZUDSCCCBSA-N
XLogP-5.53
TPSA445.62 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.07
LogP ≤ 5-5.53
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 25158791
2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18487343
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10307090
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18488981
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11387928
(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 102411530
5-amino-2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-5-oxopentanoic acid
CID 22619185
2-[[5-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18488815
4-[[5-amino-2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22226349
(3S)-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 16665430
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18488485
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 10056051

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 45278695) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is FDAPFPQDPSCTIQ-ZUDSCCCBSA-N. The full InChI is InChI=1S/C40H70N12O14/c1-8-20(6)32(39(64)45-21(7)33(58)47-23(10-13-28(43)55)35(60)51-31(19(4)5)40(65)66)52-36(61)24(11-14-29(44)56)49-38(63)26(17-53)50-34(59)22(9-12-27(42)54)48-37(62)25(15-18(2)3)46-30(57)16-41/h18-26,31-32,53H,8-17,41H2,1-7H3,(H2,42,54)(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,58)(H,48,62)(H,49,63)(H,50,59)(H,51,60)(H,52,61)(H,65,66)/t20-,21-,22-,23-,24-,25-,26-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 943.07 g/mol, XLogP of -5.53, 32 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 45278695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).