(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid

C57H106N16O16 — CID 10558352

IUPAC(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
SMILESC=CCOC(=O)NCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCCC(C)C)[C@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C57H106N16O16/c1-10-28-89-57(88)63-27-21-41(68-48(78)39(19-25-61)69-55(85)45(34(8)74)72-51(81)36(16-22-58)64-44(76)15-13-11-12-14-31(2)3)50(80)65-38(18-24-60)49(79)70-43(30-33(6)7)54(84)71-42(29-32(4)5)53(83)67-37(17-23-59)47(77)66-40(20-26-62)52(82)73-46(35(9)75)56(86)87/h10,31-43,45-46,74-75H,1,11-30,58-62H2,2-9H3,(H,63,88)(H,64,76)(H,65,80)(H,66,77)(H,67,83)(H,68,78)(H,69,85)(H,70,79)(H,71,84)(H,72,81)(H,73,82)(H,86,87)/t34-,35+,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1
InChIKeyMMDNOYIYGNILMY-CCVYCBHWSA-N
MW1271.57 g/mol
LogP-4.57
Rot. Bonds47

About (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 10558352) has the molecular formula C57H106N16O16 and a molecular weight of 1271.57 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
PubChem CID10558352
Molecular FormulaC57H106N16O16
Molecular Weight1271.57 g/mol
Exact Mass1270.80
IUPAC Name(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
SMILESC=CCOC(=O)NCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCCC(C)C)[C@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C57H106N16O16/c1-10-28-89-57(88)63-27-21-41(68-48(78)39(19-25-61)69-55(85)45(34(8)74)72-51(81)36(16-22-58)64-44(76)15-13-11-12-14-31(2)3)50(80)65-38(18-24-60)49(79)70-43(30-33(6)7)54(84)71-42(29-32(4)5)53(83)67-37(17-23-59)47(77)66-40(20-26-62)52(82)73-46(35(9)75)56(86)87/h10,31-43,45-46,74-75H,1,11-30,58-62H2,2-9H3,(H,63,88)(H,64,76)(H,65,80)(H,66,77)(H,67,83)(H,68,78)(H,69,85)(H,70,79)(H,71,84)(H,72,81)(H,73,82)(H,86,87)/t34-,35+,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1
InChIKeyMMDNOYIYGNILMY-CCVYCBHWSA-N
XLogP-4.57
TPSA537.19 Ų
H-Bond Donors19
H-Bond Acceptors20
Rotatable Bonds47
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.57
LogP ≤ 5-4.57
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(5-methylheptanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoic acid
CID 170456005
(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
CID 163779365
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237156
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
prop-2-enyl N-[(2S)-4-methyl-1-[[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 101039093
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2,5-diaminopentanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 175763013
(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 145455650
(2S,3R)-2-[[(2S)-4-amino-2-[(2-aminoacetyl)amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 175763034
(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931310
(2R)-2-[[(2R)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931309
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18491271
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid
CID 175763041

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid (CID 10558352) is (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid is C=CCOC(=O)NCC[C@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)CCCCCC(C)C)[C@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is MMDNOYIYGNILMY-CCVYCBHWSA-N. The full InChI is InChI=1S/C57H106N16O16/c1-10-28-89-57(88)63-27-21-41(68-48(78)39(19-25-61)69-55(85)45(34(8)74)72-51(81)36(16-22-58)64-44(76)15-13-11-12-14-31(2)3)50(80)65-38(18-24-60)49(79)70-43(30-33(6)7)54(84)71-42(29-32(4)5)53(83)67-37(17-23-59)47(77)66-40(20-26-62)52(82)73-46(35(9)75)56(86)87/h10,31-43,45-46,74-75H,1,11-30,58-62H2,2-9H3,(H,63,88)(H,64,76)(H,65,80)(H,66,77)(H,67,83)(H,68,78)(H,69,85)(H,70,79)(H,71,84)(H,72,81)(H,73,82)(H,86,87)/t34-,35+,36-,37-,38-,39-,40-,41-,42-,43+,45-,46-/m0/s1.
What are the key properties of (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1271.57 g/mol, XLogP of -4.57, 47 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-(7-methyloctanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-(prop-2-enoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 10558352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).