[(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid

C50H62N6O5 — CID 134594075

About [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 134594075) has the molecular formula C50H62N6O5 and a molecular weight of 827.08 g/mol. Its IUPAC name is [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 134594075
• Molecular Formula: C50H62N6O5
• Molecular Weight: 827.08 g/mol
• Exact Mass: 826.48
• IUPAC Name: [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: C/C=C(\N/C(CN(C(=O)C[C@@H](C)CC)[C@@H](C)CC)=C(\C)CC)c1ccc2c(c1)COc1cc3c(ccc4[nH]c(CN(CCC)C(=O)[C@H](NC(=O)O)c5ccccc5)nc43)cc1-2
• InChI: InChI=1S/C50H62N6O5/c1-9-23-55(49(58)47(54-50(59)60)34-17-15-14-16-18-34)29-45-52-42-22-20-35-26-40-38-21-19-36(25-37(38)30-61-44(40)27-39(35)48(42)53-45)41(13-5)51-43(32(7)11-3)28-56(33(8)12-4)46(57)24-31(6)10-2/h13-22,25-27,31,33,47,51,54H,9-12,23-24,28-30H2,1-8H3,(H,52,53)(H,59,60)/b41-13-,43-32+/t31-,33-,47+/m0/s1
• InChIKey: GNIOBAINFJQIHU-NGWCDVKKSA-N
• XLogP: 10.72
• TPSA: 139.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.08
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid (CID 134594075) is [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid is C/C=C(\N/C(CN(C(=O)C[C@@H](C)CC)[C@@H](C)CC)=C(\C)CC)c1ccc2c(c1)COc1cc3c(ccc4[nH]c(CN(CCC)C(=O)[C@H](NC(=O)O)c5ccccc5)nc43)cc1-2.

What is the InChIKey of [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is GNIOBAINFJQIHU-NGWCDVKKSA-N. The full InChI is InChI=1S/C50H62N6O5/c1-9-23-55(49(58)47(54-50(59)60)34-17-15-14-16-18-34)29-45-52-42-22-20-35-26-40-38-21-19-36(25-37(38)30-61-44(40)27-39(35)48(42)53-45)41(13-5)51-43(32(7)11-3)28-56(33(8)12-4)46(57)24-31(6)10-2/h13-22,25-27,31,33,47,51,54H,9-12,23-24,28-30H2,1-8H3,(H,52,53)(H,59,60)/b41-13-,43-32+/t31-,33-,47+/m0/s1.

What are the key properties of [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid?

[(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 827.08 g/mol, XLogP of 10.72, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[[17-[(Z)-1-[[(E)-1-[[(2S)-butan-2-yl]-[(3S)-3-methylpentanoyl]amino]-3-methylpent-2-en-2-yl]amino]prop-1-enyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 134594075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).