(2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide

C55H75ClN16O8 — CID 139326997

IUPAC(2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccc(Cl)cc3)CN12
InChIInChI=1S/C55H75ClN16O8/c1-32(73)66-41(16-9-23-63-54(58)59)50(77)71-46-29-47(74)62-22-8-7-15-40(48(57)75)67-52(79)44(28-36-30-65-39-14-6-5-13-38(36)39)69-49(76)42(17-10-24-64-55(60)61)68-51(78)43(26-33-11-3-2-4-12-33)70-53(80)45-27-35(31-72(45)46)25-34-18-20-37(56)21-19-34/h2-6,11-14,18-21,30,35,40-46,65H,7-10,15-17,22-29,31H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,76)(H,70,80)(H,71,77)(H4,58,59,63)(H4,60,61,64)/t35-,40+,41+,42+,43-,44+,45+,46-/m1/s1
InChIKeyPYOVQISIHFSNOW-GICXUIARSA-N
MW1123.76 g/mol
LogP-0.29
Rot. Bonds18

About (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide

(2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide (PubChem CID 139326997) has the molecular formula C55H75ClN16O8 and a molecular weight of 1123.76 g/mol. Its IUPAC name is (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide.

Molecular Properties

Compound Name(2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide
PubChem CID139326997
Molecular FormulaC55H75ClN16O8
Molecular Weight1123.76 g/mol
Exact Mass1122.56
IUPAC Name(2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccc(Cl)cc3)CN12
InChIInChI=1S/C55H75ClN16O8/c1-32(73)66-41(16-9-23-63-54(58)59)50(77)71-46-29-47(74)62-22-8-7-15-40(48(57)75)67-52(79)44(28-36-30-65-39-14-6-5-13-38(36)39)69-49(76)42(17-10-24-64-55(60)61)68-51(78)43(26-33-11-3-2-4-12-33)70-53(80)45-27-35(31-72(45)46)25-34-18-20-37(56)21-19-34/h2-6,11-14,18-21,30,35,40-46,65H,7-10,15-17,22-29,31H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,76)(H,70,80)(H,71,77)(H4,58,59,63)(H4,60,61,64)/t35-,40+,41+,42+,43-,44+,45+,46-/m1/s1
InChIKeyPYOVQISIHFSNOW-GICXUIARSA-N
XLogP-0.29
TPSA394.62 Ų
H-Bond Donors13
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.76
LogP ≤ 5-0.29
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1011

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 (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide?
The IUPAC name of (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide (CID 139326997) is (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide.
What is the SMILES notation for (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide?
The canonical SMILES for (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](Cc3ccc(Cl)cc3)CN12.
What is the InChIKey of (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide?
The InChIKey is PYOVQISIHFSNOW-GICXUIARSA-N. The full InChI is InChI=1S/C55H75ClN16O8/c1-32(73)66-41(16-9-23-63-54(58)59)50(77)71-46-29-47(74)62-22-8-7-15-40(48(57)75)67-52(79)44(28-36-30-65-39-14-6-5-13-38(36)39)69-49(76)42(17-10-24-64-55(60)61)68-51(78)43(26-33-11-3-2-4-12-33)70-53(80)45-27-35(31-72(45)46)25-34-18-20-37(56)21-19-34/h2-6,11-14,18-21,30,35,40-46,65H,7-10,15-17,22-29,31H2,1H3,(H2,57,75)(H,62,74)(H,66,73)(H,67,79)(H,68,78)(H,69,76)(H,70,80)(H,71,77)(H4,58,59,63)(H4,60,61,64)/t35-,40+,41+,42+,43-,44+,45+,46-/m1/s1.
What are the key properties of (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide?
(2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide has a molecular weight of 1123.76 g/mol, XLogP of -0.29, 18 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10S,13S,16S,19R,22S,24R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-19-benzyl-24-[(4-chlorophenyl)methyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1H-indol-3-ylmethyl)-4,12,15,18,21-pentaoxo-1,5,11,14,17,20-hexazabicyclo[20.3.0]pentacosane-10-carboxamide is sourced from PubChem (CID 139326997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).