(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide

C56H103N15O11 — CID 166633640

IUPAC(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)NC1=O
InChIInChI=1S/C56H103N15O11/c1-12-35(8)43-51(80)71-56(11,53(82)69-44(36(9)72)50(79)66-40(29-33(4)5)48(77)65-39(45(59)74)28-32(2)3)25-19-16-14-13-15-18-24-55(10,70-49(78)41(30-34(6)7)63-42(73)31-58)52(81)67-38(22-17-20-26-57)46(75)64-37(47(76)68-43)23-21-27-62-54(60)61/h13-14,32-41,43-44,72H,12,15-31,57-58H2,1-11H3,(H2,59,74)(H,63,73)(H,64,75)(H,65,77)(H,66,79)(H,67,81)(H,68,76)(H,69,82)(H,70,78)(H,71,80)(H4,60,61,62)/b14-13-/t35-,36+,37-,38-,39-,40-,41-,43-,44-,55-,56-/m0/s1
InChIKeyRQUSVIAGFYBIES-PYFNPBBJSA-N
MW1162.53 g/mol
LogP-0.77
Rot. Bonds28

About (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide

(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide (PubChem CID 166633640) has the molecular formula C56H103N15O11 and a molecular weight of 1162.53 g/mol. Its IUPAC name is (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide
PubChem CID166633640
Molecular FormulaC56H103N15O11
Molecular Weight1162.53 g/mol
Exact Mass1161.80
IUPAC Name(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)NC1=O
InChIInChI=1S/C56H103N15O11/c1-12-35(8)43-51(80)71-56(11,53(82)69-44(36(9)72)50(79)66-40(29-33(4)5)48(77)65-39(45(59)74)28-32(2)3)25-19-16-14-13-15-18-24-55(10,70-49(78)41(30-34(6)7)63-42(73)31-58)52(81)67-38(22-17-20-26-57)46(75)64-37(47(76)68-43)23-21-27-62-54(60)61/h13-14,32-41,43-44,72H,12,15-31,57-58H2,1-11H3,(H2,59,74)(H,63,73)(H,64,75)(H,65,77)(H,66,79)(H,67,81)(H,68,76)(H,69,82)(H,70,78)(H,71,80)(H4,60,61,62)/b14-13-/t35-,36+,37-,38-,39-,40-,41-,43-,44-,55-,56-/m0/s1
InChIKeyRQUSVIAGFYBIES-PYFNPBBJSA-N
XLogP-0.77
TPSA441.66 Ų
H-Bond Donors15
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.53
LogP ≤ 5-0.77
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide with MolForge

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Related Compounds

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CID 6436153
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CID 6473876
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CID 49867938
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CID 5287817
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CID 5287819
CID 5287819

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
The IUPAC name of (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide (CID 166633640) is (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide.
What is the SMILES notation for (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
The canonical SMILES for (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](C)(C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)NC1=O.
What is the InChIKey of (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
The InChIKey is RQUSVIAGFYBIES-PYFNPBBJSA-N. The full InChI is InChI=1S/C56H103N15O11/c1-12-35(8)43-51(80)71-56(11,53(82)69-44(36(9)72)50(79)66-40(29-33(4)5)48(77)65-39(45(59)74)28-32(2)3)25-19-16-14-13-15-18-24-55(10,70-49(78)41(30-34(6)7)63-42(73)31-58)52(81)67-38(22-17-20-26-57)46(75)64-37(47(76)68-43)23-21-27-62-54(60)61/h13-14,32-41,43-44,72H,12,15-31,57-58H2,1-11H3,(H2,59,74)(H,63,73)(H,64,75)(H,65,77)(H,66,79)(H,67,81)(H,68,76)(H,69,82)(H,70,78)(H,71,80)(H4,60,61,62)/b14-13-/t35-,36+,37-,38-,39-,40-,41-,43-,44-,55-,56-/m0/s1.
What are the key properties of (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide has a molecular weight of 1162.53 g/mol, XLogP of -0.77, 28 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2-(4-aminobutyl)-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-8-[(2S)-butan-2-yl]-5-[3-(diaminomethylideneamino)propyl]-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide is sourced from PubChem (CID 166633640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).