(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid

About (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid

(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid (PubChem CID 174478395) has the molecular formula C31H35N5O8 and a molecular weight of 605.65 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
PubChem CID	174478395
Molecular Formula	C31H35N5O8
Molecular Weight	605.65 g/mol
Exact Mass	605.25
IUPAC Name	(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid
SMILES	CC[C@@]1(OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChI	InChI=1S/C31H35N5O8/c1-2-31(44-29(41)23(10-11-25(37)38)35-27(39)21(33)8-5-6-12-32)20-14-24-26-18(13-17-7-3-4-9-22(17)34-26)15-36(24)28(40)19(20)16-43-30(31)42/h3-4,7,9,13-14,21,23H,2,5-6,8,10-12,15-16,32-33H2,1H3,(H,35,39)(H,37,38)/t21-,23-,31-/m0/s1
InChIKey	UCGJEKMGAISLMS-KOVHPOKXSA-N
XLogP	1.44
TPSA	205.93 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.65
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid (CID 174478395) is (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid is CC[C@@]1(OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?

The InChIKey is UCGJEKMGAISLMS-KOVHPOKXSA-N. The full InChI is InChI=1S/C31H35N5O8/c1-2-31(44-29(41)23(10-11-25(37)38)35-27(39)21(33)8-5-6-12-32)20-14-24-26-18(13-17-7-3-4-9-22(17)34-26)15-36(24)28(40)19(20)16-43-30(31)42/h3-4,7,9,13-14,21,23H,2,5-6,8,10-12,15-16,32-33H2,1H3,(H,35,39)(H,37,38)/t21-,23-,31-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid has a molecular weight of 605.65 g/mol, XLogP of 1.44, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 174478395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).