[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate (PubChem CID 155468713) has the molecular formula C57H71N7O17 and a molecular weight of 1126.23 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate.

Molecular Properties

Compound Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
PubChem CID	155468713
Molecular Formula	C57H71N7O17
Molecular Weight	1126.23 g/mol
Exact Mass	1125.49
IUPAC Name	[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
SMILES	CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2CC(NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN5C6OC6CCC6OC65)C(C)C)cc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O
InChI	InChI=1S/C57H71N7O17/c1-27(2)45(63-40(66)14-6-5-9-22-64-53-37(80-53)19-20-38-54(64)81-38)52(73)61-35(13-10-21-59-55(58)74)51(72)60-31-17-15-30(16-18-31)26-77-56(75)62-36-23-41(78-28(3)46(36)67)79-39-25-57(76,29(4)65)24-34-42(39)50(71)44-43(49(34)70)47(68)32-11-7-8-12-33(32)48(44)69/h7-8,11-12,15-18,27-28,35-39,41,45-46,53-54,67,70-71,76H,5-6,9-10,13-14,19-26H2,1-4H3,(H,60,72)(H,61,73)(H,62,75)(H,63,66)(H3,58,59,74)/t28-,35-,36?,37?,38?,39-,41-,45-,46+,53?,54?,57-/m0/s1
InChIKey	ZBJPDVPTYSJYMI-PVWJLGSRSA-N
XLogP	3.11
TPSA	359.64 Å²
H-Bond Donors	10
H-Bond Acceptors	18
Rotatable Bonds	22
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.23
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate (CID 155468713) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2CC(NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN5C6OC6CCC6OC65)C(C)C)cc4)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

The InChIKey is ZBJPDVPTYSJYMI-PVWJLGSRSA-N. The full InChI is InChI=1S/C57H71N7O17/c1-27(2)45(63-40(66)14-6-5-9-22-64-53-37(80-53)19-20-38-54(64)81-38)52(73)61-35(13-10-21-59-55(58)74)51(72)60-31-17-15-30(16-18-31)26-77-56(75)62-36-23-41(78-28(3)46(36)67)79-39-25-57(76,29(4)65)24-34-42(39)50(71)44-43(49(34)70)47(68)32-11-7-8-12-33(32)48(44)69/h7-8,11-12,15-18,27-28,35-39,41,45-46,53-54,67,70-71,76H,5-6,9-10,13-14,19-26H2,1-4H3,(H,60,72)(H,61,73)(H,62,75)(H,63,66)(H3,58,59,74)/t28-,35-,36?,37?,38?,39-,41-,45-,46+,53?,54?,57-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate is sourced from PubChem (CID 155468713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).