(10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide

C60H83N19O12S2 — CID 70689895

IUPAC(10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide
SMILESC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(\N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C60H83N19O12S2/c1-34(51(84)71-41(14-10-28-69-59(65)66)52(85)70-40(50(64)83)13-6-9-27-68-49(63)37-17-19-38(20-18-37)77-78-67)79(2)57(90)46-32-92-93-33-60(25-7-8-26-60)58(91)76-44(30-36-15-21-39(80)22-16-36)55(88)73-43(29-35-11-4-3-5-12-35)54(87)72-42(23-24-47(61)81)53(86)74-45(31-48(62)82)56(89)75-46/h3-5,11-12,15-22,34,40-46,80H,6-10,13-14,23-33H2,1-2H3,(H2,61,81)(H2,62,82)(H2,63,68)(H2,64,83)(H,70,85)(H,71,84)(H,72,87)(H,73,88)(H,74,86)(H,75,89)(H,76,91)(H4,65,66,69)/t34-,40-,41-,42-,43-,44-,45-,46+/m0/s1
InChIKeyMBILICODPJKFNE-DYRRNQNHSA-N
MW1326.58 g/mol
LogP-0.43
Rot. Bonds27

About (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide

(10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide (PubChem CID 70689895) has the molecular formula C60H83N19O12S2 and a molecular weight of 1326.58 g/mol. Its IUPAC name is (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide.

Molecular Properties

Compound Name(10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide
PubChem CID70689895
Molecular FormulaC60H83N19O12S2
Molecular Weight1326.58 g/mol
Exact Mass1325.59
IUPAC Name(10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide
SMILESC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(\N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C60H83N19O12S2/c1-34(51(84)71-41(14-10-28-69-59(65)66)52(85)70-40(50(64)83)13-6-9-27-68-49(63)37-17-19-38(20-18-37)77-78-67)79(2)57(90)46-32-92-93-33-60(25-7-8-26-60)58(91)76-44(30-36-15-21-39(80)22-16-36)55(88)73-43(29-35-11-4-3-5-12-35)54(87)72-42(23-24-47(61)81)53(86)74-45(31-48(62)82)56(89)75-46/h3-5,11-12,15-22,34,40-46,80H,6-10,13-14,23-33H2,1-2H3,(H2,61,81)(H2,62,82)(H2,63,68)(H2,64,83)(H,70,85)(H,71,84)(H,72,87)(H,73,88)(H,74,86)(H,75,89)(H,76,91)(H4,65,66,69)/t34-,40-,41-,42-,43-,44-,45-,46+/m0/s1
InChIKeyMBILICODPJKFNE-DYRRNQNHSA-N
XLogP-0.43
TPSA525.05 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.58
LogP ≤ 5-0.43
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide?
The IUPAC name of (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide (CID 70689895) is (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide.
What is the SMILES notation for (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide?
The canonical SMILES for (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide is C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(\N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1.
What is the InChIKey of (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide?
The InChIKey is MBILICODPJKFNE-DYRRNQNHSA-N. The full InChI is InChI=1S/C60H83N19O12S2/c1-34(51(84)71-41(14-10-28-69-59(65)66)52(85)70-40(50(64)83)13-6-9-27-68-49(63)37-17-19-38(20-18-37)77-78-67)79(2)57(90)46-32-92-93-33-60(25-7-8-26-60)58(91)76-44(30-36-15-21-39(80)22-16-36)55(88)73-43(29-35-11-4-3-5-12-35)54(87)72-42(23-24-47(61)81)53(86)74-45(31-48(62)82)56(89)75-46/h3-5,11-12,15-22,34,40-46,80H,6-10,13-14,23-33H2,1-2H3,(H2,61,81)(H2,62,82)(H2,63,68)(H2,64,83)(H,70,85)(H,71,84)(H,72,87)(H,73,88)(H,74,86)(H,75,89)(H,76,91)(H4,65,66,69)/t34-,40-,41-,42-,43-,44-,45-,46+/m0/s1.
What are the key properties of (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide?
(10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide has a molecular weight of 1326.58 g/mol, XLogP of -0.43, 27 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-[(4-hydroxyphenyl)methyl]-N-methyl-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentazaspiro[4.19]tetracosane-10-carboxamide is sourced from PubChem (CID 70689895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).