(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

C41H62N6O7 — CID 56664733

About (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 56664733) has the molecular formula C41H62N6O7 and a molecular weight of 750.98 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 56664733
• Molecular Formula: C41H62N6O7
• Molecular Weight: 750.98 g/mol
• Exact Mass: 750.47
• IUPAC Name: (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)Cc2ccc(cc2)OCCCNC1=O
• InChI: InChI=1S/C41H62N6O7/c1-8-27(6)37-40(52)42-19-12-20-54-31-17-15-30(16-18-31)23-33(38(50)47-37)43-24-35(49)32(22-29-13-10-9-11-14-29)45-41(53)36(26(4)5)46-39(51)34(21-25(2)3)44-28(7)48/h9-11,13-18,25-27,32-37,43,49H,8,12,19-24H2,1-7H3,(H,42,52)(H,44,48)(H,45,53)(H,46,51)(H,47,50)/t27-,32+,33+,34+,35-,36+,37+/m1/s1
• InChIKey: QCJUNBVOLRPXTN-DCTRXQMOSA-N
• XLogP: 2.40
• TPSA: 186.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.98
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide (CID 56664733) is (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)Cc2ccc(cc2)OCCCNC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is QCJUNBVOLRPXTN-DCTRXQMOSA-N. The full InChI is InChI=1S/C41H62N6O7/c1-8-27(6)37-40(52)42-19-12-20-54-31-17-15-30(16-18-31)23-33(38(50)47-37)43-24-35(49)32(22-29-13-10-9-11-14-29)45-41(53)36(26(4)5)46-39(51)34(21-25(2)3)44-28(7)48/h9-11,13-18,25-27,32-37,43,49H,8,12,19-24H2,1-7H3,(H,42,52)(H,44,48)(H,45,53)(H,46,51)(H,47,50)/t27-,32+,33+,34+,35-,36+,37+/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 750.98 g/mol, XLogP of 2.40, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 56664733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).