2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide

C52H62N12O9 — CID 122178156

IUPAC2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide
SMILESC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C52H62N12O9/c1-30-44(66)62-40(26-32-15-6-3-7-16-32)50(72)64-24-12-21-42(64)51(73)63-23-11-20-41(63)49(71)58-36(19-10-22-56-52(54)55)46(68)59-37-28-34-18-9-8-17-33(34)27-35(37)45(67)60-38(25-31-13-4-2-5-14-31)48(70)61-39(29-43(53)65)47(69)57-30/h2-9,13-18,27-28,30,36,38-42H,10-12,19-26,29H2,1H3,(H2,53,65)(H,57,69)(H,58,71)(H,59,68)(H,60,67)(H,61,70)(H,62,66)(H4,54,55,56)/t30-,36-,38-,39-,40-,41-,42+/m0/s1
InChIKeyUBQRWDYDNDDNJX-SOGBOZPASA-N
MW999.14 g/mol
LogP0.25
Rot. Bonds10

About 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide

2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide (PubChem CID 122178156) has the molecular formula C52H62N12O9 and a molecular weight of 999.14 g/mol. Its IUPAC name is 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide.

Molecular Properties

Compound Name2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide
PubChem CID122178156
Molecular FormulaC52H62N12O9
Molecular Weight999.14 g/mol
Exact Mass998.48
IUPAC Name2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide
SMILESC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C52H62N12O9/c1-30-44(66)62-40(26-32-15-6-3-7-16-32)50(72)64-24-12-21-42(64)51(73)63-23-11-20-41(63)49(71)58-36(19-10-22-56-52(54)55)46(68)59-37-28-34-18-9-8-17-33(34)27-35(37)45(67)60-38(25-31-13-4-2-5-14-31)48(70)61-39(29-43(53)65)47(69)57-30/h2-9,13-18,27-28,30,36,38-42H,10-12,19-26,29H2,1H3,(H2,53,65)(H,57,69)(H,58,71)(H,59,68)(H,60,67)(H,61,70)(H,62,66)(H4,54,55,56)/t30-,36-,38-,39-,40-,41-,42+/m0/s1
InChIKeyUBQRWDYDNDDNJX-SOGBOZPASA-N
XLogP0.25
TPSA322.71 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.14
LogP ≤ 50.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide?
The IUPAC name of 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide (CID 122178156) is 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide.
What is the SMILES notation for 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide?
The canonical SMILES for 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide?
The InChIKey is UBQRWDYDNDDNJX-SOGBOZPASA-N. The full InChI is InChI=1S/C52H62N12O9/c1-30-44(66)62-40(26-32-15-6-3-7-16-32)50(72)64-24-12-21-42(64)51(73)63-23-11-20-41(63)49(71)58-36(19-10-22-56-52(54)55)46(68)59-37-28-34-18-9-8-17-33(34)27-35(37)45(67)60-38(25-31-13-4-2-5-14-31)48(70)61-39(29-43(53)65)47(69)57-30/h2-9,13-18,27-28,30,36,38-42H,10-12,19-26,29H2,1H3,(H2,53,65)(H,57,69)(H,58,71)(H,59,68)(H,60,67)(H,61,70)(H,62,66)(H4,54,55,56)/t30-,36-,38-,39-,40-,41-,42+/m0/s1.
What are the key properties of 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide?
2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide has a molecular weight of 999.14 g/mol, XLogP of 0.25, 10 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,7S,13R,19S,22S,25S,28S)-19,28-dibenzyl-4-[3-(diaminomethylideneamino)propyl]-22-methyl-3,6,12,18,21,24,27,30-octaoxo-2,5,11,17,20,23,26,29-octazapentacyclo[29.8.0.07,11.013,17.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-25-yl]acetamide is sourced from PubChem (CID 122178156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).