(2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide

C49H71ClN16O9 — CID 122504562

IUPAC(2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide
SMILESC=C(N)[C@@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C49H71ClN16O9/c1-26(51)33-14-7-19-56-40(69)18-17-37(63-42(70)35(60-28(3)68)15-8-20-57-48(52)53)44(72)66-41(27(2)67)47(75)65-38(23-29-10-6-11-31(50)22-29)45(73)62-36(16-9-21-58-49(54)55)43(71)64-39(46(74)61-33)24-30-25-59-34-13-5-4-12-32(30)34/h4-6,10-13,22,25,27,33,35-39,41,59,67H,1,7-9,14-21,23-24,51H2,2-3H3,(H,56,69)(H,60,68)(H,61,74)(H,62,73)(H,63,70)(H,64,71)(H,65,75)(H,66,72)(H4,52,53,57)(H4,54,55,58)/t27-,33+,35+,36+,37+,38-,39?,41+/m1/s1
InChIKeyINIDIMXGZVSIJN-XNTUIQCWSA-N
MW1063.66 g/mol
LogP-2.33
Rot. Bonds17

About (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 122504562) has the molecular formula C49H71ClN16O9 and a molecular weight of 1063.66 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID122504562
Molecular FormulaC49H71ClN16O9
Molecular Weight1063.66 g/mol
Exact Mass1062.53
IUPAC Name(2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide
SMILESC=C(N)[C@@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1
InChIInChI=1S/C49H71ClN16O9/c1-26(51)33-14-7-19-56-40(69)18-17-37(63-42(70)35(60-28(3)68)15-8-20-57-48(52)53)44(72)66-41(27(2)67)47(75)65-38(23-29-10-6-11-31(50)22-29)45(73)62-36(16-9-21-58-49(54)55)43(71)64-39(46(74)61-33)24-30-25-59-34-13-5-4-12-32(30)34/h4-6,10-13,22,25,27,33,35-39,41,59,67H,1,7-9,14-21,23-24,51H2,2-3H3,(H,56,69)(H,60,68)(H,61,74)(H,62,73)(H,63,70)(H,64,71)(H,65,75)(H,66,72)(H4,52,53,57)(H4,54,55,58)/t27-,33+,35+,36+,37+,38-,39?,41+/m1/s1
InChIKeyINIDIMXGZVSIJN-XNTUIQCWSA-N
XLogP-2.33
TPSA423.64 Ų
H-Bond Donors15
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.66
LogP ≤ 5-2.33
H-Bond Donors ≤ 515
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 (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide with MolForge

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Related Compounds

(5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 88563139
15-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 91156289
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-[(3-carbamoylphenyl)methyl]-5-[(2-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 88997400
(2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide
CID 122504607
(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-amino-3-oxopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 89007932
(2S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(4-aminobutyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 126763493
22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 91194336
(2S,8S,11S,22S)-22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-acetamidoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 126763242
(2S,8S,11S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 126763268
(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2-[3-(carbamoylamino)propyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 137409763
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6,12-bis[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
CID 89008029
22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
CID 75306879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide (CID 122504562) is (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide is C=C(N)[C@@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N1.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is INIDIMXGZVSIJN-XNTUIQCWSA-N. The full InChI is InChI=1S/C49H71ClN16O9/c1-26(51)33-14-7-19-56-40(69)18-17-37(63-42(70)35(60-28(3)68)15-8-20-57-48(52)53)44(72)66-41(27(2)67)47(75)65-38(23-29-10-6-11-31(50)22-29)45(73)62-36(16-9-21-58-49(54)55)43(71)64-39(46(74)61-33)24-30-25-59-34-13-5-4-12-32(30)34/h4-6,10-13,22,25,27,33,35-39,41,59,67H,1,7-9,14-21,23-24,51H2,2-3H3,(H,56,69)(H,60,68)(H,61,74)(H,62,73)(H,63,70)(H,64,71)(H,65,75)(H,66,72)(H4,52,53,57)(H4,54,55,58)/t27-,33+,35+,36+,37+,38-,39?,41+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1063.66 g/mol, XLogP of -2.33, 17 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S,5R,8S,14S,22S)-14-(1-aminoethenyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-2-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 122504562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).