(6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide

C37H59N11O9 — CID 21146780

IUPAC(6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C37H59N11O9/c1-5-20(4)29(35(55)45-28(19(2)3)31(38)51)46-34(54)25-9-7-15-48(25)17-26(49)24-16-21-10-12-22(13-11-21)57-18-27(50)43-23(8-6-14-42-37(40)41)33(53)47-30(32(39)52)36(56)44-24/h10-13,19-20,23-26,28-30,49H,5-9,14-18H2,1-4H3,(H2,38,51)(H2,39,52)(H,43,50)(H,44,56)(H,45,55)(H,46,54)(H,47,53)(H4,40,41,42)/t20?,23-,24-,25-,26+,28-,29-,30-/m0/s1
InChIKeyPVKRFERQRIDBKE-TVONWJLZSA-N
MW801.95 g/mol
LogP-3.40
Rot. Bonds16

About (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide

(6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide (PubChem CID 21146780) has the molecular formula C37H59N11O9 and a molecular weight of 801.95 g/mol. Its IUPAC name is (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide.

Molecular Properties

Compound Name(6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide
PubChem CID21146780
Molecular FormulaC37H59N11O9
Molecular Weight801.95 g/mol
Exact Mass801.45
IUPAC Name(6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide
SMILESCCC(C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C37H59N11O9/c1-5-20(4)29(35(55)45-28(19(2)3)31(38)51)46-34(54)25-9-7-15-48(25)17-26(49)24-16-21-10-12-22(13-11-21)57-18-27(50)43-23(8-6-14-42-37(40)41)33(53)47-30(32(39)52)36(56)44-24/h10-13,19-20,23-26,28-30,49H,5-9,14-18H2,1-4H3,(H2,38,51)(H2,39,52)(H,43,50)(H,44,56)(H,45,55)(H,46,54)(H,47,53)(H4,40,41,42)/t20?,23-,24-,25-,26+,28-,29-,30-/m0/s1
InChIKeyPVKRFERQRIDBKE-TVONWJLZSA-N
XLogP-3.40
TPSA328.78 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.95
LogP ≤ 5-3.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide with MolForge

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Related Compounds

N-[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 1358
(2S)-N-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
CID 21146764
4-amino-5-[2-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18378066
2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18244381
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11527236
1-[(2S)-2-aminopropyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 170365245
2-[[1-[2-(2-aminopropanoylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18236435
(2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 24803208
(2S)-N-[(2R)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 56965931
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18246268
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 22702339
2-[[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18246468

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide?
The IUPAC name of (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide (CID 21146780) is (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide.
What is the SMILES notation for (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide?
The canonical SMILES for (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide is CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(N)=O)C(=O)N1)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide?
The InChIKey is PVKRFERQRIDBKE-TVONWJLZSA-N. The full InChI is InChI=1S/C37H59N11O9/c1-5-20(4)29(35(55)45-28(19(2)3)31(38)51)46-34(54)25-9-7-15-48(25)17-26(49)24-16-21-10-12-22(13-11-21)57-18-27(50)43-23(8-6-14-42-37(40)41)33(53)47-30(32(39)52)36(56)44-24/h10-13,19-20,23-26,28-30,49H,5-9,14-18H2,1-4H3,(H2,38,51)(H2,39,52)(H,43,50)(H,44,56)(H,45,55)(H,46,54)(H,47,53)(H4,40,41,42)/t20?,23-,24-,25-,26+,28-,29-,30-/m0/s1.
What are the key properties of (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide?
(6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide has a molecular weight of 801.95 g/mol, XLogP of -3.40, 16 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S)-12-[(1R)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide is sourced from PubChem (CID 21146780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).