(5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide

C64H89N7O21 — CID 147136577

About (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide

(5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide (PubChem CID 147136577) has the molecular formula C64H89N7O21 and a molecular weight of 1292.44 g/mol. Its IUPAC name is (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide.

Molecular Properties

• Compound Name: (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide
• PubChem CID: 147136577
• Molecular Formula: C64H89N7O21
• Molecular Weight: 1292.44 g/mol
• Exact Mass: 1291.61
• IUPAC Name: (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](CN)N1C(=O)C=CC1=O)C(C)C)OCO3
• InChI: InChI=1S/C64H89N7O21/c1-4-64(81)48-34-51-60-46(38-70(51)62(79)47(48)39-90-63(64)80)45(44-33-55-56(92-40-91-55)35-50(44)68-60)37-67-57(75)11-10-53(73)49(8-5-6-15-65)69-61(78)43(41(2)3)32-42(72)14-17-83-19-21-85-23-25-87-27-29-89-31-30-88-28-26-86-24-22-84-20-18-82-16-7-9-54(74)52(36-66)71-58(76)12-13-59(71)77/h12-13,33-35,41,43,49,52,81H,4-11,14-32,36-40,65-66H2,1-3H3,(H,67,75)(H,69,78)/t43?,49-,52-,64-/m0/s1
• InChIKey: BRGWPROIFMKYAJ-ZAOVBTLWSA-N
• XLogP: 1.74
• TPSA: 372.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.44
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide?

The IUPAC name of (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide (CID 147136577) is (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide.

What is the SMILES notation for (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide?

The canonical SMILES for (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)C(CC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)[C@H](CN)N1C(=O)C=CC1=O)C(C)C)OCO3.

What is the InChIKey of (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide?

The InChIKey is BRGWPROIFMKYAJ-ZAOVBTLWSA-N. The full InChI is InChI=1S/C64H89N7O21/c1-4-64(81)48-34-51-60-46(38-70(51)62(79)47(48)39-90-63(64)80)45(44-33-55-56(92-40-91-55)35-50(44)68-60)37-67-57(75)11-10-53(73)49(8-5-6-15-65)69-61(78)43(41(2)3)32-42(72)14-17-83-19-21-85-23-25-87-27-29-89-31-30-88-28-26-86-24-22-84-20-18-82-16-7-9-54(74)52(36-66)71-58(76)12-13-59(71)77/h12-13,33-35,41,43,49,52,81H,4-11,14-32,36-40,65-66H2,1-3H3,(H,67,75)(H,69,78)/t43?,49-,52-,64-/m0/s1.

What are the key properties of (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide?

(5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide has a molecular weight of 1292.44 g/mol, XLogP of 1.74, 47 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-amino-5-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[(5S)-6-amino-5-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-N-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl]-4-oxononanamide is sourced from PubChem (CID 147136577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).