(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

C48H73N11O12 — CID 155802341

IUPAC(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C48H73N11O12/c1-8-10-11-18-35(60)53-33(23-37(62)63)42(65)57-39-27(6)71-47(70)38(25(3)4)56-43(66)34(22-28-24-52-30-16-13-12-15-29(28)30)58(7)46(69)40(26(5)9-2)59-36(61)20-19-32(45(59)68)55-41(64)31(54-44(39)67)17-14-21-51-48(49)50/h12-13,15-16,24-27,31-34,36,38-40,52,61H,8-11,14,17-23H2,1-7H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,49,50,51)/t26-,27+,31+,32+,33+,34+,36-,38+,39+,40-/m1/s1
InChIKeyTWXCIJLXMTYXKC-YDTVVUIVSA-N
MW996.18 g/mol
LogP0.03
Rot. Bonds18

About (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid (PubChem CID 155802341) has the molecular formula C48H73N11O12 and a molecular weight of 996.18 g/mol. Its IUPAC name is (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
PubChem CID155802341
Molecular FormulaC48H73N11O12
Molecular Weight996.18 g/mol
Exact Mass995.54
IUPAC Name(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C48H73N11O12/c1-8-10-11-18-35(60)53-33(23-37(62)63)42(65)57-39-27(6)71-47(70)38(25(3)4)56-43(66)34(22-28-24-52-30-16-13-12-15-29(28)30)58(7)46(69)40(26(5)9-2)59-36(61)20-19-32(45(59)68)55-41(64)31(54-44(39)67)17-14-21-51-48(49)50/h12-13,15-16,24-27,31-34,36,38-40,52,61H,8-11,14,17-23H2,1-7H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,49,50,51)/t26-,27+,31+,32+,33+,34+,36-,38+,39+,40-/m1/s1
InChIKeyTWXCIJLXMTYXKC-YDTVVUIVSA-N
XLogP0.03
TPSA350.14 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.18
LogP ≤ 50.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-[2-(2-aminophenyl)-2-oxoethyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
CID 155802047
(3S)-4-[[(2R,5R,8S,11S,12S,15S,18S,21R)-2,5-dibenzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
CID 163133982
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
CID 139292145
4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
CID 146684849
[3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
CID 73054344
[3-[[5-benzyl-2-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
CID 162851481
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl] hydrogen sulfate
CID 45379735
[3-[[(2S,5S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
CID 155802188
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid
CID 42638301
[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
CID 10843725
[(2S)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
CID 155802423
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
CID 102064356

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid (CID 155802341) is (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid is CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@H]([C@H](C)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@H]1C.
What is the InChIKey of (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?
The InChIKey is TWXCIJLXMTYXKC-YDTVVUIVSA-N. The full InChI is InChI=1S/C48H73N11O12/c1-8-10-11-18-35(60)53-33(23-37(62)63)42(65)57-39-27(6)71-47(70)38(25(3)4)56-43(66)34(22-28-24-52-30-16-13-12-15-29(28)30)58(7)46(69)40(26(5)9-2)59-36(61)20-19-32(45(59)68)55-41(64)31(54-44(39)67)17-14-21-51-48(49)50/h12-13,15-16,24-27,31-34,36,38-40,52,61H,8-11,14,17-23H2,1-7H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,49,50,51)/t26-,27+,31+,32+,33+,34+,36-,38+,39+,40-/m1/s1.
What are the key properties of (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid?
(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid has a molecular weight of 996.18 g/mol, XLogP of 0.03, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 155802341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).