(2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide

C62H116N16O11 — CID 166631344

IUPAC(2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-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@@](CC(C)C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](CCCCN)(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/C62H116N16O11/c1-12-41(10)49-57(87)78-61(27-20-22-30-64,58(88)76-50(42(11)79)56(86)73-46(33-38(4)5)54(84)72-45(51(66)81)32-37(2)3)26-18-15-13-14-16-19-28-62(35-40(8)9,77-55(85)47(34-39(6)7)70-48(80)36-65)59(89)74-44(24-17-21-29-63)52(82)71-43(53(83)75-49)25-23-31-69-60(67)68/h13-14,37-47,49-50,79H,12,15-36,63-65H2,1-11H3,(H2,66,81)(H,70,80)(H,71,82)(H,72,84)(H,73,86)(H,74,89)(H,75,83)(H,76,88)(H,77,85)(H,78,87)(H4,67,68,69)/b14-13-/t41-,42+,43-,44-,45-,46-,47-,49-,50-,61+,62+/m0/s1
InChIKeyNXVLSCDFEGHVOA-QOHNJZGKSA-N
MW1261.71 g/mol
LogP0.37
Rot. Bonds34

About (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide

(2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide (PubChem CID 166631344) has the molecular formula C62H116N16O11 and a molecular weight of 1261.71 g/mol. Its IUPAC name is (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide.

Molecular Properties

Compound Name(2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide
PubChem CID166631344
Molecular FormulaC62H116N16O11
Molecular Weight1261.71 g/mol
Exact Mass1260.90
IUPAC Name(2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-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@@](CC(C)C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](CCCCN)(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/C62H116N16O11/c1-12-41(10)49-57(87)78-61(27-20-22-30-64,58(88)76-50(42(11)79)56(86)73-46(33-38(4)5)54(84)72-45(51(66)81)32-37(2)3)26-18-15-13-14-16-19-28-62(35-40(8)9,77-55(85)47(34-39(6)7)70-48(80)36-65)59(89)74-44(24-17-21-29-63)52(82)71-43(53(83)75-49)25-23-31-69-60(67)68/h13-14,37-47,49-50,79H,12,15-36,63-65H2,1-11H3,(H2,66,81)(H,70,80)(H,71,82)(H,72,84)(H,73,86)(H,74,89)(H,75,83)(H,76,88)(H,77,85)(H,78,87)(H4,67,68,69)/b14-13-/t41-,42+,43-,44-,45-,46-,47-,49-,50-,61+,62+/m0/s1
InChIKeyNXVLSCDFEGHVOA-QOHNJZGKSA-N
XLogP0.37
TPSA467.68 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.71
LogP ≤ 50.37
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

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,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
The IUPAC name of (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide (CID 166631344) is (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide.
What is the SMILES notation for (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
The canonical SMILES for (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-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@@](CC(C)C)(NC(=O)[C@H](CC(C)C)NC(=O)CN)CCC/C=C\CCC[C@@](CCCCN)(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,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
The InChIKey is NXVLSCDFEGHVOA-QOHNJZGKSA-N. The full InChI is InChI=1S/C62H116N16O11/c1-12-41(10)49-57(87)78-61(27-20-22-30-64,58(88)76-50(42(11)79)56(86)73-46(33-38(4)5)54(84)72-45(51(66)81)32-37(2)3)26-18-15-13-14-16-19-28-62(35-40(8)9,77-55(85)47(34-39(6)7)70-48(80)36-65)59(89)74-44(24-17-21-29-63)52(82)71-43(53(83)75-49)25-23-31-69-60(67)68/h13-14,37-47,49-50,79H,12,15-36,63-65H2,1-11H3,(H2,66,81)(H,70,80)(H,71,82)(H,72,84)(H,73,86)(H,74,89)(H,75,83)(H,76,88)(H,77,85)(H,78,87)(H4,67,68,69)/b14-13-/t41-,42+,43-,44-,45-,46-,47-,49-,50-,61+,62+/m0/s1.
What are the key properties of (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide?
(2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide has a molecular weight of 1261.71 g/mol, XLogP of 0.37, 34 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R,15Z,20R)-20-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-2,11-bis(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]-20-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carboxamide is sourced from PubChem (CID 166631344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).