(3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide

C43H57N9O11S — CID 100984385

IUPAC(3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide
SMILESC=CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)N[C@H]1Cc2c[nH]c3cccc(c23)-c2csc(n2)C(COC)NC(=O)[C@@H](C(=O)[C@@H](NC(=O)[C@H](O)CNC=O)[C@@H](C)CC)CNC1=O)[C@@H](C)CC
InChIInChI=1S/C43H57N9O11S/c1-8-21(4)34(52-41(61)31(54)17-44-20-53)36(56)26-16-46-40(60)28(48-42(62)37(57)35(22(5)9-2)51-38(58)23(6)47-32(55)10-3)14-24-15-45-27-13-11-12-25(33(24)27)30-19-64-43(50-30)29(18-63-7)49-39(26)59/h10-13,15,19-23,26,28-29,31,34-35,45,54H,3,8-9,14,16-18H2,1-2,4-7H3,(H,44,53)(H,46,60)(H,47,55)(H,48,62)(H,49,59)(H,51,58)(H,52,61)/t21-,22-,23-,26+,28-,29?,31+,34-,35-/m0/s1
InChIKeyGBSQISJATLLRQP-HMEFJRSDSA-N
MW908.05 g/mol
LogP-0.13
Rot. Bonds20

About (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide

(3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide (PubChem CID 100984385) has the molecular formula C43H57N9O11S and a molecular weight of 908.05 g/mol. Its IUPAC name is (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide.

Molecular Properties

Compound Name(3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide
PubChem CID100984385
Molecular FormulaC43H57N9O11S
Molecular Weight908.05 g/mol
Exact Mass907.39
IUPAC Name(3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide
SMILESC=CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)N[C@H]1Cc2c[nH]c3cccc(c23)-c2csc(n2)C(COC)NC(=O)[C@@H](C(=O)[C@@H](NC(=O)[C@H](O)CNC=O)[C@@H](C)CC)CNC1=O)[C@@H](C)CC
InChIInChI=1S/C43H57N9O11S/c1-8-21(4)34(52-41(61)31(54)17-44-20-53)36(56)26-16-46-40(60)28(48-42(62)37(57)35(22(5)9-2)51-38(58)23(6)47-32(55)10-3)14-24-15-45-27-13-11-12-25(33(24)27)30-19-64-43(50-30)29(18-63-7)49-39(26)59/h10-13,15,19-23,26,28-29,31,34-35,45,54H,3,8-9,14,16-18H2,1-2,4-7H3,(H,44,53)(H,46,60)(H,47,55)(H,48,62)(H,49,59)(H,51,58)(H,52,61)/t21-,22-,23-,26+,28-,29?,31+,34-,35-/m0/s1
InChIKeyGBSQISJATLLRQP-HMEFJRSDSA-N
XLogP-0.13
TPSA295.98 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.05
LogP ≤ 5-0.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide?
The IUPAC name of (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide (CID 100984385) is (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide.
What is the SMILES notation for (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide?
The canonical SMILES for (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide is C=CC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)C(=O)N[C@H]1Cc2c[nH]c3cccc(c23)-c2csc(n2)C(COC)NC(=O)[C@@H](C(=O)[C@@H](NC(=O)[C@H](O)CNC=O)[C@@H](C)CC)CNC1=O)[C@@H](C)CC.
What is the InChIKey of (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide?
The InChIKey is GBSQISJATLLRQP-HMEFJRSDSA-N. The full InChI is InChI=1S/C43H57N9O11S/c1-8-21(4)34(52-41(61)31(54)17-44-20-53)36(56)26-16-46-40(60)28(48-42(62)37(57)35(22(5)9-2)51-38(58)23(6)47-32(55)10-3)14-24-15-45-27-13-11-12-25(33(24)27)30-19-64-43(50-30)29(18-63-7)49-39(26)59/h10-13,15,19-23,26,28-29,31,34-35,45,54H,3,8-9,14,16-18H2,1-2,4-7H3,(H,44,53)(H,46,60)(H,47,55)(H,48,62)(H,49,59)(H,51,58)(H,52,61)/t21-,22-,23-,26+,28-,29?,31+,34-,35-/m0/s1.
What are the key properties of (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide?
(3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide has a molecular weight of 908.05 g/mol, XLogP of -0.13, 20 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[(9R,13S)-9-[(2S,3S)-2-[[(2R)-3-formamido-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-6-(methoxymethyl)-8,12-dioxo-4-thia-7,11,17,23-tetrazatetracyclo[13.6.1.12,5.018,22]tricosa-1(22),2,5(23),15,18,20-hexaen-13-yl]-4-methyl-2-oxo-3-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]hexanamide is sourced from PubChem (CID 100984385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).