N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide

C44H71N19O12 — CID 164621541

IUPACN-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide
SMILESC/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nnn(CC(=O)N(C)C)n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C44H71N19O12/c1-6-24-37(69)54-26(13-14-45)38(70)55-27(16-21(2)3)40(72)53-25(8-7-15-50-44(48)49)39(71)57-33(29(65)18-47)43(75)58-32(28(64)17-46)41(73)51-19-30(66)34(42(74)52-24)56-36(68)23-11-9-22(10-12-23)35-59-61-63(60-35)20-31(67)62(4)5/h6,9-12,21,25-30,32-34,64-66H,7-8,13-20,45-47H2,1-5H3,(H,51,73)(H,52,74)(H,53,72)(H,54,69)(H,55,70)(H,56,68)(H,57,71)(H,58,75)(H4,48,49,50)/b24-6-/t25-,26-,27-,28?,29?,30?,32?,33?,34?/m0/s1
InChIKeyFRPZYJWLTKEBMC-QSLBPQOFSA-N
MW1058.17 g/mol
LogP-8.45
Rot. Bonds17

About N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide

N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide (PubChem CID 164621541) has the molecular formula C44H71N19O12 and a molecular weight of 1058.17 g/mol. Its IUPAC name is N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide
PubChem CID164621541
Molecular FormulaC44H71N19O12
Molecular Weight1058.17 g/mol
Exact Mass1057.55
IUPAC NameN-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide
SMILESC/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nnn(CC(=O)N(C)C)n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O
InChIInChI=1S/C44H71N19O12/c1-6-24-37(69)54-26(13-14-45)38(70)55-27(16-21(2)3)40(72)53-25(8-7-15-50-44(48)49)39(71)57-33(29(65)18-47)43(75)58-32(28(64)17-46)41(73)51-19-30(66)34(42(74)52-24)56-36(68)23-11-9-22(10-12-23)35-59-61-63(60-35)20-31(67)62(4)5/h6,9-12,21,25-30,32-34,64-66H,7-8,13-20,45-47H2,1-5H3,(H,51,73)(H,52,74)(H,53,72)(H,54,69)(H,55,70)(H,56,68)(H,57,71)(H,58,75)(H4,48,49,50)/b24-6-/t25-,26-,27-,28?,29?,30?,32?,33?,34?/m0/s1
InChIKeyFRPZYJWLTKEBMC-QSLBPQOFSA-N
XLogP-8.45
TPSA499.86 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.17
LogP ≤ 5-8.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(1S,2S)-1-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S)-1-[(2S)-2-[(2S)-2-acetamido-3-[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]propanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}pentanediamide
CID 24768179
Ac-Phe(tetrazol-5-yl)(tetrazol-5-yl)-Leu-D-Pro-Gln-Thr-Val-NH2
CID 44372270
N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide
CID 164628920
(4S,7R)-9-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetraazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169410511
H-Dab-DL-Thr-Ala(tetrazol-5-yl)(tetrazol-5-yl)-Dab(1)-Dha(MeNH2)(MeNH2)-D-Phe-Leu-Dab-Nva-Thr-(1)
CID 145435285
(S)-N-(1-hydroxy-3-methylbutan-2-yl)-4-(2-isopropyl-2H-tetrazol-5-yl)benzamide
CID 110205657
N-(1-hydroxy-3-methylbutan-2-yl)-4-[2-(propan-2-yl)-2H-tetrazol-5-yl]benzamide
CID 121239405
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 129521606
N-[2-hydroxy-2-(6-oxo-1,6-dihydro-2-pyridinyl)ethyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide
CID 163314802
N-[(2R)-3-[[(5S)-5-amino-6-(3-aminooxypropylamino)-6-oxohexyl]amino]-2-hydroxypropyl]-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide
CID 178767110

Frequently Asked Questions

What is the IUPAC name of N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide?
The IUPAC name of N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide (CID 164621541) is N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide.
What is the SMILES notation for N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide?
The canonical SMILES for N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide is C/C=C1\NC(=O)C(NC(=O)c2ccc(-c3nnn(CC(=O)N(C)C)n3)cc2)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O.
What is the InChIKey of N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide?
The InChIKey is FRPZYJWLTKEBMC-QSLBPQOFSA-N. The full InChI is InChI=1S/C44H71N19O12/c1-6-24-37(69)54-26(13-14-45)38(70)55-27(16-21(2)3)40(72)53-25(8-7-15-50-44(48)49)39(71)57-33(29(65)18-47)43(75)58-32(28(64)17-46)41(73)51-19-30(66)34(42(74)52-24)56-36(68)23-11-9-22(10-12-23)35-59-61-63(60-35)20-31(67)62(4)5/h6,9-12,21,25-30,32-34,64-66H,7-8,13-20,45-47H2,1-5H3,(H,51,73)(H,52,74)(H,53,72)(H,54,69)(H,55,70)(H,56,68)(H,57,71)(H,58,75)(H4,48,49,50)/b24-6-/t25-,26-,27-,28?,29?,30?,32?,33?,34?/m0/s1.
What are the key properties of N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide?
N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide has a molecular weight of 1058.17 g/mol, XLogP of -8.45, 17 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide is sourced from PubChem (CID 164621541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).