(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone

(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (PubChem CID 159123354) has the molecular formula C74H90N14O18 and a molecular weight of 1463.61 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name	(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
PubChem CID	159123354
Molecular Formula	C74H90N14O18
Molecular Weight	1463.61 g/mol
Exact Mass	1462.66
IUPAC Name	(3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
SMILES	CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2cc3cc(cnc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](NC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)cnc2cn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChI	InChI=1S/C29H40N6O6.C29H38N6O5.C16H12N2O7/c1-16(2)24(25(37)32-17(3)26(38)35-11-7-8-22(34-35)27(39)40)33-28(41)29(5,6)10-9-21-13-19-12-20(18(4)36)14-31-23(19)15-30-21;1-16(2)24-25(36)32-17(3)26(37)35-11-7-8-22(34-35)27(38)40-18(4)20-12-19-13-21(30-15-23(19)31-14-20)9-10-29(5,6)28(39)33-24;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h9-10,12-18,22,24,34,36H,7-8,11H2,1-6H3,(H,32,37)(H,33,41)(H,39,40);9-10,12-18,22,24,34H,7-8,11H2,1-6H3,(H,32,36)(H,33,39);3-8H,1-2H3/b210-9+;/t217-,18+,22-,24-;/m00./s1
InChIKey	KFYYNRDHHRUGTR-XCPUHDGNSA-N
XLogP	7.49
TPSA	446.12 Å²
H-Bond Donors	8
H-Bond Acceptors	23
Rotatable Bonds	15
Heavy Atoms	106
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1463.61
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (CID 159123354) is (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2cc3cc(cnc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.CC(C)[C@H](NC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)cnc2cn1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].

What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

The InChIKey is KFYYNRDHHRUGTR-XCPUHDGNSA-N. The full InChI is InChI=1S/C29H40N6O6.C29H38N6O5.C16H12N2O7/c1-16(2)24(25(37)32-17(3)26(38)35-11-7-8-22(34-35)27(39)40)33-28(41)29(5,6)10-9-21-13-19-12-20(18(4)36)14-31-23(19)15-30-21;1-16(2)24-25(36)32-17(3)26(37)35-11-7-8-22(34-35)27(38)40-18(4)20-12-19-13-21(30-15-23(19)31-14-20)9-10-29(5,6)28(39)33-24;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24/h9-10,12-18,22,24,34,36H,7-8,11H2,1-6H3,(H,32,37)(H,33,41)(H,39,40);9-10,12-18,22,24,34H,7-8,11H2,1-6H3,(H,32,36)(H,33,39);3-8H,1-2H3/b2*10-9+;/t2*17-,18+,22-,24-;/m00./s1.

What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone?

Where does this data come from?

All data for (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[3-[(1R)-1-hydroxyethyl]-1,7-naphthyridin-6-yl]-2,2-dimethylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,24,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 159123354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).