(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C55H89N15O17 — CID 73334827

IUPAC(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C55H89N15O17/c1-9-26(5)41(67-45(77)32(56)24-71)51(83)69-43(28(7)72)53(85)66-37(21-30-23-61-33-15-12-11-14-31(30)33)49(81)65-38(22-39(57)74)50(82)64-36(20-25(3)4)48(80)63-35(17-18-40(75)76)46(78)62-34(16-13-19-60-55(58)59)47(79)68-42(27(6)10-2)52(84)70-44(29(8)73)54(86)87/h11-12,14-15,23,25-29,32,34-38,41-44,61,71-73H,9-10,13,16-22,24,56H2,1-8H3,(H2,57,74)(H,62,78)(H,63,80)(H,64,82)(H,65,81)(H,66,85)(H,67,77)(H,68,79)(H,69,83)(H,70,84)(H,75,76)(H,86,87)(H4,58,59,60)/t26-,27-,28+,29+,32-,34-,35-,36-,37-,38-,41-,42-,43-,44-/m0/s1
InChIKeyWRLUQKNOVZSHMV-OBWXVUBUSA-N
MW1232.40 g/mol
LogP-4.83
Rot. Bonds39

About (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 73334827) has the molecular formula C55H89N15O17 and a molecular weight of 1232.40 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID73334827
Molecular FormulaC55H89N15O17
Molecular Weight1232.40 g/mol
Exact Mass1231.66
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C55H89N15O17/c1-9-26(5)41(67-45(77)32(56)24-71)51(83)69-43(28(7)72)53(85)66-37(21-30-23-61-33-15-12-11-14-31(30)33)49(81)65-38(22-39(57)74)50(82)64-36(20-25(3)4)48(80)63-35(17-18-40(75)76)46(78)62-34(16-13-19-60-55(58)59)47(79)68-42(27(6)10-2)52(84)70-44(29(8)73)54(86)87/h11-12,14-15,23,25-29,32,34-38,41-44,61,71-73H,9-10,13,16-22,24,56H2,1-8H3,(H2,57,74)(H,62,78)(H,63,80)(H,64,82)(H,65,81)(H,66,85)(H,67,77)(H,68,79)(H,69,83)(H,70,84)(H,75,76)(H,86,87)(H4,58,59,60)/t26-,27-,28+,29+,32-,34-,35-,36-,37-,38-,41-,42-,43-,44-/m0/s1
InChIKeyWRLUQKNOVZSHMV-OBWXVUBUSA-N
XLogP-4.83
TPSA546.49 Ų
H-Bond Donors19
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms87
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.40
LogP ≤ 5-4.83
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1017

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 (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 73334827) is (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is WRLUQKNOVZSHMV-OBWXVUBUSA-N. The full InChI is InChI=1S/C55H89N15O17/c1-9-26(5)41(67-45(77)32(56)24-71)51(83)69-43(28(7)72)53(85)66-37(21-30-23-61-33-15-12-11-14-31(30)33)49(81)65-38(22-39(57)74)50(82)64-36(20-25(3)4)48(80)63-35(17-18-40(75)76)46(78)62-34(16-13-19-60-55(58)59)47(79)68-42(27(6)10-2)52(84)70-44(29(8)73)54(86)87/h11-12,14-15,23,25-29,32,34-38,41-44,61,71-73H,9-10,13,16-22,24,56H2,1-8H3,(H2,57,74)(H,62,78)(H,63,80)(H,64,82)(H,65,81)(H,66,85)(H,67,77)(H,68,79)(H,69,83)(H,70,84)(H,75,76)(H,86,87)(H4,58,59,60)/t26-,27-,28+,29+,32-,34-,35-,36-,37-,38-,41-,42-,43-,44-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1232.40 g/mol, XLogP of -4.83, 39 rotatable bonds, 19 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 73334827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).