(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide

C44H73BN8O8 — CID 147757718

About (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide

(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide (PubChem CID 147757718) has the molecular formula C44H73BN8O8 and a molecular weight of 852.93 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide
• PubChem CID: 147757718
• Molecular Formula: C44H73BN8O8
• Molecular Weight: 852.93 g/mol
• Exact Mass: 852.56
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide
• SMILES: CCC[C@H](NC(=O)/C=C/C=C/C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](N)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O
• InChI: InChI=1S/C44H73BN8O8/c1-6-12-30(49-34(55)14-9-10-15-44-22-26-17-27(23-44)19-28(18-26)24-44)37(56)51-35(25(2)54)39(58)52-36(47)40(59)50-31(13-8-7-11-16-46)38(57)53-41(48)45-60-33-21-29-20-32(42(29,3)4)43(33,5)61-45/h9-10,14-15,25-33,35-36,41,54H,6-8,11-13,16-24,46-48H2,1-5H3,(H,49,55)(H,50,59)(H,51,56)(H,52,58)(H,53,57)/b14-9+,15-10+/t25-,26?,27?,28?,29+,30+,31+,32+,33?,35+,36-,41-,43+,44?/m1/s1
• InChIKey: HDLKDEWFKYWKPD-BCUFDXMKSA-N
• XLogP: 1.54
• TPSA: 262.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.93
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide (CID 147757718) is (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide is CCC[C@H](NC(=O)/C=C/C=C/C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)N[C@@H](N)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](N)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide?

The InChIKey is HDLKDEWFKYWKPD-BCUFDXMKSA-N. The full InChI is InChI=1S/C44H73BN8O8/c1-6-12-30(49-34(55)14-9-10-15-44-22-26-17-27(23-44)19-28(18-26)24-44)37(56)51-35(25(2)54)39(58)52-36(47)40(59)50-31(13-8-7-11-16-46)38(57)53-41(48)45-60-33-21-29-20-32(42(29,3)4)43(33,5)61-45/h9-10,14-15,25-33,35-36,41,54H,6-8,11-13,16-24,46-48H2,1-5H3,(H,49,55)(H,50,59)(H,51,56)(H,52,58)(H,53,57)/b14-9+,15-10+/t25-,26?,27?,28?,29+,30+,31+,32+,33?,35+,36-,41-,43+,44?/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide?

(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide has a molecular weight of 852.93 g/mol, XLogP of 1.54, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2E,4E)-5-(1-adamantyl)penta-2,4-dienoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-2-aminoacetyl]amino]-7-amino-N-[(R)-amino-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]heptanamide is sourced from PubChem (CID 147757718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).