(4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C64H75N11O11S2 — CID 42637503

About (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 42637503) has the molecular formula C64H75N11O11S2 and a molecular weight of 1238.50 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 42637503
• Molecular Formula: C64H75N11O11S2
• Molecular Weight: 1238.50 g/mol
• Exact Mass: 1237.51
• IUPAC Name: (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C64H75N11O11S2/c1-37(2)67-34-43-21-19-42(20-22-43)32-50-58(80)68-49(30-39-13-7-5-8-14-39)59(81)72-53(62(84)73-54(38(3)76)55(66)78)36-88-87-35-52(71-57(79)48(65)29-41-23-27-47(77)28-24-41)61(83)69-51(31-40-15-9-6-10-16-40)60(82)74-56(63(85)70-50)75(4)64(86)46-26-25-44-17-11-12-18-45(44)33-46/h5-28,33,37-38,48-54,56,67,76-77H,29-32,34-36,65H2,1-4H3,(H2,66,78)(H,68,80)(H,69,83)(H,70,85)(H,71,79)(H,72,81)(H,73,84)(H,74,82)/t38-,48-,49+,50+,51+,52+,53+,54+,56-/m1/s1
• InChIKey: ZFWXTIRTVJJPDT-QOCTXULSSA-N
• XLogP: 2.03
• TPSA: 345.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 42637503) is (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1.

What is the InChIKey of (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is ZFWXTIRTVJJPDT-QOCTXULSSA-N. The full InChI is InChI=1S/C64H75N11O11S2/c1-37(2)67-34-43-21-19-42(20-22-43)32-50-58(80)68-49(30-39-13-7-5-8-14-39)59(81)72-53(62(84)73-54(38(3)76)55(66)78)36-88-87-35-52(71-57(79)48(65)29-41-23-27-47(77)28-24-41)61(83)69-51(31-40-15-9-6-10-16-40)60(82)74-56(63(85)70-50)75(4)64(86)46-26-25-44-17-11-12-18-45(44)33-46/h5-28,33,37-38,48-54,56,67,76-77H,29-32,34-36,65H2,1-4H3,(H2,66,78)(H,68,80)(H,69,83)(H,70,85)(H,71,79)(H,72,81)(H,73,84)(H,74,82)/t38-,48-,49+,50+,51+,52+,53+,54+,56-/m1/s1.

What are the key properties of (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1238.50 g/mol, XLogP of 2.03, 19 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7,16-dibenzyl-13-[methyl(naphthalene-2-carbonyl)amino]-6,9,12,15,18-pentaoxo-10-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 42637503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).